1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C28H29F2N3O6S — CID 126487074

IUPAC1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)C[C@H](CO)NC(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C28H29F2N3O6S/c1-15(2)10-17(13-34)32-23(18-4-3-5-20-24(18)39-28(29,30)38-20)22-12-31-26(40-22)33-25(35)27(8-9-27)16-6-7-19-21(11-16)37-14-36-19/h3-7,11-12,15,17,23,32,34H,8-10,13-14H2,1-2H3,(H,31,33,35)/t17-,23?/m1/s1
InChIKeyABGNUCHRCIWBOE-LIXIDFRTSA-N
MW573.62 g/mol
LogP4.95
Rot. Bonds10

About 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 126487074) has the molecular formula C28H29F2N3O6S and a molecular weight of 573.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID126487074
Molecular FormulaC28H29F2N3O6S
Molecular Weight573.62 g/mol
Exact Mass573.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)C[C@H](CO)NC(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C28H29F2N3O6S/c1-15(2)10-17(13-34)32-23(18-4-3-5-20-24(18)39-28(29,30)38-20)22-12-31-26(40-22)33-25(35)27(8-9-27)16-6-7-19-21(11-16)37-14-36-19/h3-7,11-12,15,17,23,32,34H,8-10,13-14H2,1-2H3,(H,31,33,35)/t17-,23?/m1/s1
InChIKeyABGNUCHRCIWBOE-LIXIDFRTSA-N
XLogP4.95
TPSA111.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554430
1-(1,3-benzodioxol-5-yl)-N-[5-[(2,5-difluorophenyl)-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554434
1-(1,3-benzodioxol-5-yl)-N-[5-[1-(2-methylphenyl)ethyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide;ethene;N-methylethanamine
CID 143412380
1-(1,3-benzodioxol-5-yl)-N-[5-[(2-chlorophenyl)-(3,3-dimethylbutylamino)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554295
1-(1,3-benzodioxol-5-yl)-N-[5-(1-hydroxy-2-phenylethyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 59765220
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-[dimethylamino(phenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58609952
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-[(2-chlorophenyl)-[methyl(prop-2-enyl)amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 58554278
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-[(R)-[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methylphenyl)methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 88910948
N-[5-[(1S,4S)-6-amino-1-(2-chlorophenyl)-4-hydroxyhexyl]-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 129260316

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 126487074) is 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is CC(C)C[C@H](CO)NC(c1cnc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)s1)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is ABGNUCHRCIWBOE-LIXIDFRTSA-N. The full InChI is InChI=1S/C28H29F2N3O6S/c1-15(2)10-17(13-34)32-23(18-4-3-5-20-24(18)39-28(29,30)38-20)22-12-31-26(40-22)33-25(35)27(8-9-27)16-6-7-19-21(11-16)37-14-36-19/h3-7,11-12,15,17,23,32,34H,8-10,13-14H2,1-2H3,(H,31,33,35)/t17-,23?/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 573.62 g/mol, XLogP of 4.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[5-[(2,2-difluoro-1,3-benzodioxol-4-yl)-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]methyl]-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 126487074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).