[(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

C34H36Cl2N4OS — CID 152805889

IUPAC[(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
SMILESCC[C@@H]1CC[C@@H](Cc2ccccn2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)S1
InChIInChI=1S/C34H36Cl2N4OS/c1-5-27-17-18-28(20-26-8-6-7-19-37-26)39(27)32(41)30-29(21(2)3)40-31(22-9-13-24(35)14-10-22)34(4,38-33(40)42-30)23-11-15-25(36)16-12-23/h6-16,19,21,27-28,31H,5,17-18,20H2,1-4H3/t27-,28+,31?,34+/m1/s1
InChIKeySPMMDOCWRPZIAS-WXTYIESWSA-N
MW619.66 g/mol
LogP8.64
Rot. Bonds7

About [(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

[(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 (PubChem CID 152805889) has the molecular formula C34H36Cl2N4OS and a molecular weight of 619.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID152805889
Molecular FormulaC34H36Cl2N4OS
Molecular Weight619.66 g/mol
Exact Mass618.20
IUPAC Name[(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
SMILESCC[C@@H]1CC[C@@H](Cc2ccccn2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)S1
InChIInChI=1S/C34H36Cl2N4OS/c1-5-27-17-18-28(20-26-8-6-7-19-37-26)39(27)32(41)30-29(21(2)3)40-31(22-9-13-24(35)14-10-22)34(4,38-33(40)42-30)23-11-15-25(36)16-12-23/h6-16,19,21,27-28,31H,5,17-18,20H2,1-4H3/t27-,28+,31?,34+/m1/s1
InChIKeySPMMDOCWRPZIAS-WXTYIESWSA-N
XLogP8.64
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.66
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(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
2-[(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]pyrrolidin-2-yl]acetamide
CID 58007117
[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
(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
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
(5R,6S)-N-[(2S)-1-[acetyl(methyl)amino]propan-2-yl]-5,6-bis(4-chlorophenyl)-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58007384
(5R,6S)-5,6-bis(4-chlorophenyl)-N-[2-(dimethylamino)-2-oxoethyl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 68806753
[(2R,5R)-1-[(5R,6S)-5-(4-chloro-3-fluorophenyl)-6-(6-chloro-3-pyridinyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidin-2-yl]-[(6S)-6-methyl-4,7-diazaspiro[2.5]octan-7-yl]methanone
CID 87252857
[(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)-3-[cyclopropyl(methyl)amino]pyrrolidin-1-yl]methanone
CID 58006924
(5R,6S)-N-(azetidin-3-yl)-5,6-bis(4-chlorophenyl)-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58006775

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@@H]1CC[C@@H](Cc2ccccn2)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)C2c2ccc(Cl)cc2)S1.
What is the InChIKey of [(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?
The InChIKey is SPMMDOCWRPZIAS-WXTYIESWSA-N. The full InChI is InChI=1S/C34H36Cl2N4OS/c1-5-27-17-18-28(20-26-8-6-7-19-37-26)39(27)32(41)30-29(21(2)3)40-31(22-9-13-24(35)14-10-22)34(4,38-33(40)42-30)23-11-15-25(36)16-12-23/h6-16,19,21,27-28,31H,5,17-18,20H2,1-4H3/t27-,28+,31?,34+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 619.66 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 152805889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).