(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

C35H43Cl2N5O2S — CID 58006894

IUPAC(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
SMILESCC[C@@H]1CC[C@@H](C(=O)N(C)[C@@H]2CCN(C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C35H43Cl2N5O2S/c1-7-26-16-17-28(32(43)40(6)27-18-19-39(5)20-27)41(26)33(44)30-29(21(2)3)42-31(22-8-12-24(36)13-9-22)35(4,38-34(42)45-30)23-10-14-25(37)15-11-23/h8-15,21,26-28,31H,7,16-20H2,1-6H3/t26-,27-,28+,31-,35+/m1/s1
InChIKeyWTAGRHPUNSRQLB-LERIBRCZSA-N
MW668.74 g/mol
LogP7.17
Rot. Bonds7

About (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

(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 (PubChem CID 58006894) has the molecular formula C35H43Cl2N5O2S and a molecular weight of 668.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58006894
Molecular FormulaC35H43Cl2N5O2S
Molecular Weight668.74 g/mol
Exact Mass667.25
IUPAC Name(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
SMILESCC[C@@H]1CC[C@@H](C(=O)N(C)[C@@H]2CCN(C)C2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C35H43Cl2N5O2S/c1-7-26-16-17-28(32(43)40(6)27-18-19-39(5)20-27)41(26)33(44)30-29(21(2)3)42-31(22-8-12-24(36)13-9-22)35(4,38-34(42)45-30)23-10-14-25(37)15-11-23/h8-15,21,26-28,31H,7,16-20H2,1-6H3/t26-,27-,28+,31-,35+/m1/s1
InChIKeyWTAGRHPUNSRQLB-LERIBRCZSA-N
XLogP7.17
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.74
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpyrrolidin-3-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 68804600
(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
(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpiperidin-4-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58007339
[(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
4-[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58007132
[(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)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone
CID 58006924
(3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid
CID 68807243
[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58007116
[(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
(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-N-[(1-methylazetidin-2-yl)methyl]-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 143692071
1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]ethanone
CID 68806087

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@H]1CC[C@@H](C(=O)N(C)[C@@H]2CCN(C)C2)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 (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?
The InChIKey is WTAGRHPUNSRQLB-LERIBRCZSA-N. The full InChI is InChI=1S/C35H43Cl2N5O2S/c1-7-26-16-17-28(32(43)40(6)27-18-19-39(5)20-27)41(26)33(44)30-29(21(2)3)42-31(22-8-12-24(36)13-9-22)35(4,38-34(42)45-30)23-10-14-25(37)15-11-23/h8-15,21,26-28,31H,7,16-20H2,1-6H3/t26-,27-,28+,31-,35+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 668.74 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58006894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).