1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone

C72H88Cl4N10O7S2 — CID 159538007

IUPAC1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCNC[C@H]1C.CC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.CC[C@@H]1CC[C@@H](C(=O)O)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C36H43Cl2N5O3S.C29H31Cl2N3O3S.C7H14N2O/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-12-26(37)13-9-24)36(6,39-35(43)47-31)25-10-14-27(38)15-11-25;1-5-21-14-15-22(27(36)37)33(21)26(35)24-23(16(2)3)34-25(17-6-10-19(30)11-7-17)29(4,32-28(34)38-24)18-8-12-20(31)13-9-18;1-6-5-8-3-4-9(6)7(2)10/h8-15,21-22,28-29,32H,7,16-20H2,1-6H3;6-13,16,21-22,25H,5,14-15H2,1-4H3,(H,36,37);6,8H,3-5H2,1-2H3/t22-,28-,29+,32-,36+;21-,22+,25-,29+;6-/m111/s1
InChIKeyMDVNBNRILJNDFI-KYUZXPDFSA-N
MW1411.50 g/mol
LogP14.00
Rot. Bonds12

About 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone

1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone (PubChem CID 159538007) has the molecular formula C72H88Cl4N10O7S2 and a molecular weight of 1411.50 g/mol. Its IUPAC name is 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone
PubChem CID159538007
Molecular FormulaC72H88Cl4N10O7S2
Molecular Weight1411.50 g/mol
Exact Mass1408.50
IUPAC Name1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCNC[C@H]1C.CC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.CC[C@@H]1CC[C@@H](C(=O)O)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C36H43Cl2N5O3S.C29H31Cl2N3O3S.C7H14N2O/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-12-26(37)13-9-24)36(6,39-35(43)47-31)25-10-14-27(38)15-11-25;1-5-21-14-15-22(27(36)37)33(21)26(35)24-23(16(2)3)34-25(17-6-10-19(30)11-7-17)29(4,32-28(34)38-24)18-8-12-20(31)13-9-18;1-6-5-8-3-4-9(6)7(2)10/h8-15,21-22,28-29,32H,7,16-20H2,1-6H3;6-13,16,21-22,25H,5,14-15H2,1-4H3,(H,36,37);6,8H,3-5H2,1-2H3/t22-,28-,29+,32-,36+;21-,22+,25-,29+;6-/m111/s1
InChIKeyMDVNBNRILJNDFI-KYUZXPDFSA-N
XLogP14.00
TPSA182.08 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001411.50
LogP ≤ 514.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2R)-4-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 162050819
1-[(2R)-4-[(2S,5R)-1-[[(5R,6S)-6-(4-bromophenyl)-5-(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-hydroxymethyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 143692137
[(2S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-3,4-dimethylpiperazin-1-yl]methanone
CID 72734404
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3R)-4-[(2S)-2,3-dihydroxypropyl]-3-methylpiperazin-1-yl]methanone
CID 58007144
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-[(3S)-4-(3-hydroxypropyl)-3-methylpiperazin-1-yl]methanone
CID 58006991
(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 58006894
[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-methylpyrrolidin-2-yl]-(4,7-diazaspiro[2.5]octan-7-yl)methanone
CID 44596000
(2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid
CID 58007044
[(6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2R,5S)-2-ethyl-5-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 152805889
(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide
CID 143692145
(2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-[(dimethylamino)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 58006862
5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid;[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone;(3R)-N,N-dimethylpyrrolidin-3-amine
CID 159893538

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone (CID 159538007) is 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone is CC(=O)N1CCNC[C@H]1C.CC[C@@H]1CC[C@@H](C(=O)N2CCN(C(C)=O)[C@H](C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.CC[C@@H]1CC[C@@H](C(=O)O)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.
What is the InChIKey of 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone?
The InChIKey is MDVNBNRILJNDFI-KYUZXPDFSA-N. The full InChI is InChI=1S/C36H43Cl2N5O3S.C29H31Cl2N3O3S.C7H14N2O/c1-7-28-16-17-29(33(45)40-18-19-41(23(5)44)22(4)20-40)42(28)34(46)31-30(21(2)3)43-32(24-8-12-26(37)13-9-24)36(6,39-35(43)47-31)25-10-14-27(38)15-11-25;1-5-21-14-15-22(27(36)37)33(21)26(35)24-23(16(2)3)34-25(17-6-10-19(30)11-7-17)29(4,32-28(34)38-24)18-8-12-20(31)13-9-18;1-6-5-8-3-4-9(6)7(2)10/h8-15,21-22,28-29,32H,7,16-20H2,1-6H3;6-13,16,21-22,25H,5,14-15H2,1-4H3,(H,36,37);6,8H,3-5H2,1-2H3/t22-,28-,29+,32-,36+;21-,22+,25-,29+;6-/m111/s1.
What are the key properties of 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone?
1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone has a molecular weight of 1411.50 g/mol, XLogP of 14.00, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 159538007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).