1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate

C194H217Cl7N18O32S6 — CID 158065157

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cl.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@@H]1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@@H]1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@@H]1CCN([C@@H](c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1.O=C(Nc1ncc(C(c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Nc1ncc([C@@H](c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Nc1ncc([C@H](c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/3C36H42ClN3O6S.3C25H24ClN3O4S.C11H19ClO2/c3*1-21(2)25-10-8-22(3)16-29(25)46-35(42)45-24-12-15-40(19-24)32(26-6-4-5-7-27(26)37)31-18-38-34(47-31)39-33(41)36(13-14-36)23-9-11-28-30(17-23)44-20-43-28;3*26-18-4-2-1-3-17(18)22(29-10-7-16(30)13-29)21-12-27-24(34-21)28-23(31)25(8-9-25)15-5-6-19-20(11-15)33-14-32-19;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h3*4-7,9,11,17-18,21-22,24-25,29,32H,8,10,12-16,19-20H2,1-3H3,(H,38,39,41);3*1-6,11-12,16,22,30H,7-10,13-14H2,(H,27,28,31);7-10H,4-6H2,1-3H3/t2*22-,24+,25+,29-,32?;22-,24+,25+,29-,32+;16-,22?;16-,22+;16-,22-;8-,9+,10-/m0001110/s1
InChIKeyFLDCNOXARZURJB-FFIXTAIVSA-N
MW3753.54 g/mol
LogP40.80
Rot. Bonds47

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate

1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate (PubChem CID 158065157) has the molecular formula C194H217Cl7N18O32S6 and a molecular weight of 3753.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
PubChem CID158065157
Molecular FormulaC194H217Cl7N18O32S6
Molecular Weight3753.54 g/mol
Exact Mass3747.21
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cl.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@@H]1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@@H]1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@@H]1CCN([C@@H](c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1.O=C(Nc1ncc(C(c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Nc1ncc([C@@H](c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Nc1ncc([C@H](c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/3C36H42ClN3O6S.3C25H24ClN3O4S.C11H19ClO2/c3*1-21(2)25-10-8-22(3)16-29(25)46-35(42)45-24-12-15-40(19-24)32(26-6-4-5-7-27(26)37)31-18-38-34(47-31)39-33(41)36(13-14-36)23-9-11-28-30(17-23)44-20-43-28;3*26-18-4-2-1-3-17(18)22(29-10-7-16(30)13-29)21-12-27-24(34-21)28-23(31)25(8-9-25)15-5-6-19-20(11-15)33-14-32-19;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h3*4-7,9,11,17-18,21-22,24-25,29,32H,8,10,12-16,19-20H2,1-3H3,(H,38,39,41);3*1-6,11-12,16,22,30H,7-10,13-14H2,(H,27,28,31);7-10H,4-6H2,1-3H3/t2*22-,24+,25+,29-,32?;22-,24+,25+,29-,32+;16-,22?;16-,22+;16-,22-;8-,9+,10-/m0001110/s1
InChIKeyFLDCNOXARZURJB-FFIXTAIVSA-N
XLogP40.80
TPSA575.72 Ų
H-Bond Donors9
H-Bond Acceptors50
Rotatable Bonds47
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003753.54
LogP ≤ 540.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1050

Analyze 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 88910948
1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-piperidin-1-ylmethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609789
1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(2R)-2-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 86621212
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(2-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609945
1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-chlorophenyl)-2-(4-hydroxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609961
1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58048513
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(dimethylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609794
1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chloro-4-fluorophenyl)-[(3R)-3-[3,3-dimethylbutanoyl(dimethyl)silyl]oxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 87709789
CID 87277658
CID 87277658
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[2-(dimethylamino)ethoxy]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609762
1-(1,3-benzodioxol-5-yl)-N-[5-[phenyl(piperidin-1-yl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554370
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554278

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate (CID 158065157) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate is CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)Cl.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@@H]1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@@H]1CCN(C(c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1.CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)O[C@@H]1CCN([C@@H](c2cnc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)s2)c2ccccc2Cl)C1.O=C(Nc1ncc(C(c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Nc1ncc([C@@H](c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1.O=C(Nc1ncc([C@H](c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate?
The InChIKey is FLDCNOXARZURJB-FFIXTAIVSA-N. The full InChI is InChI=1S/3C36H42ClN3O6S.3C25H24ClN3O4S.C11H19ClO2/c3*1-21(2)25-10-8-22(3)16-29(25)46-35(42)45-24-12-15-40(19-24)32(26-6-4-5-7-27(26)37)31-18-38-34(47-31)39-33(41)36(13-14-36)23-9-11-28-30(17-23)44-20-43-28;3*26-18-4-2-1-3-17(18)22(29-10-7-16(30)13-29)21-12-27-24(34-21)28-23(31)25(8-9-25)15-5-6-19-20(11-15)33-14-32-19;1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h3*4-7,9,11,17-18,21-22,24-25,29,32H,8,10,12-16,19-20H2,1-3H3,(H,38,39,41);3*1-6,11-12,16,22,30H,7-10,13-14H2,(H,27,28,31);7-10H,4-6H2,1-3H3/t2*22-,24+,25+,29-,32?;22-,24+,25+,29-,32+;16-,22?;16-,22+;16-,22-;8-,9+,10-/m0001110/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate?
1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate has a molecular weight of 3753.54 g/mol, XLogP of 40.80, 47 rotatable bonds, 9 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(R)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(S)-(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;[(3R)-1-[(R)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[(S)-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(3R)-1-[[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-1,3-thiazol-5-yl]-(2-chlorophenyl)methyl]pyrrolidin-3-yl] [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonate;[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate is sourced from PubChem (CID 158065157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).