(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

C28H32Cl2N4O2S — CID 58006798

IUPAC(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCC(C)C1=C(C(=O)N(C)[C@H]2CN(C)C[C@@H]2O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C28H32Cl2N4O2S/c1-16(2)23-24(26(36)33(5)21-14-32(4)15-22(21)35)37-27-31-28(3,18-8-12-20(30)13-9-18)25(34(23)27)17-6-10-19(29)11-7-17/h6-13,16,21-22,25,35H,14-15H2,1-5H3/t21-,22-,25+,28-/m0/s1
InChIKeyVRQAHCGDMYAJHK-CYTVTSDOSA-N
MW559.56 g/mol
LogP5.37
Rot. Bonds5

About (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide

(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 58006798) has the molecular formula C28H32Cl2N4O2S and a molecular weight of 559.56 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID58006798
Molecular FormulaC28H32Cl2N4O2S
Molecular Weight559.56 g/mol
Exact Mass558.16
IUPAC Name(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCC(C)C1=C(C(=O)N(C)[C@H]2CN(C)C[C@@H]2O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C28H32Cl2N4O2S/c1-16(2)23-24(26(36)33(5)21-14-32(4)15-22(21)35)37-27-31-28(3,18-8-12-20(30)13-9-18)25(34(23)27)17-6-10-19(29)11-7-17/h6-13,16,21-22,25,35H,14-15H2,1-5H3/t21-,22-,25+,28-/m0/s1
InChIKeyVRQAHCGDMYAJHK-CYTVTSDOSA-N
XLogP5.37
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 58006798) is (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide.
What is the SMILES notation for (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The canonical SMILES for (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is CC(C)C1=C(C(=O)N(C)[C@H]2CN(C)C[C@@H]2O)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is VRQAHCGDMYAJHK-CYTVTSDOSA-N. The full InChI is InChI=1S/C28H32Cl2N4O2S/c1-16(2)23-24(26(36)33(5)21-14-32(4)15-22(21)35)37-27-31-28(3,18-8-12-20(30)13-9-18)25(34(23)27)17-6-10-19(29)11-7-17/h6-13,16,21-22,25,35H,14-15H2,1-5H3/t21-,22-,25+,28-/m0/s1.
What are the key properties of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
(5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 559.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5,6-bis(4-chlorophenyl)-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-N,6-dimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 58006798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).