(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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide

C31H36Cl2N4O3S — CID 44608667

IUPAC(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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide
SMILESCOCCN(C)C(=O)[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C31H36Cl2N4O3S/c1-19(2)25-26(29(39)36-16-6-7-24(36)28(38)35(4)17-18-40-5)41-30-34-31(3,21-10-14-23(33)15-11-21)27(37(25)30)20-8-12-22(32)13-9-20/h8-15,19,24,27H,6-7,16-18H2,1-5H3/t24-,27+,31-/m0/s1
InChIKeyAULOEBKRKBIPLR-FDZWRVBXSA-N
MW615.63 g/mol
LogP6.33
Rot. Bonds8

About (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide

(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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 44608667) has the molecular formula C31H36Cl2N4O3S and a molecular weight of 615.63 g/mol. Its IUPAC name is (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID44608667
Molecular FormulaC31H36Cl2N4O3S
Molecular Weight615.63 g/mol
Exact Mass614.19
IUPAC Name(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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide
SMILESCOCCN(C)C(=O)[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C31H36Cl2N4O3S/c1-19(2)25-26(29(39)36-16-6-7-24(36)28(38)35(4)17-18-40-5)41-30-34-31(3,21-10-14-23(33)15-11-21)27(37(25)30)20-8-12-22(32)13-9-20/h8-15,19,24,27H,6-7,16-18H2,1-5H3/t24-,27+,31-/m0/s1
InChIKeyAULOEBKRKBIPLR-FDZWRVBXSA-N
XLogP6.33
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.63
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide (CID 44608667) is (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide is COCCN(C)C(=O)[C@@H]1CCCN1C(=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)-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-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is AULOEBKRKBIPLR-FDZWRVBXSA-N. The full InChI is InChI=1S/C31H36Cl2N4O3S/c1-19(2)25-26(29(39)36-16-6-7-24(36)28(38)35(4)17-18-40-5)41-30-34-31(3,21-10-14-23(33)15-11-21)27(37(25)30)20-8-12-22(32)13-9-20/h8-15,19,24,27H,6-7,16-18H2,1-5H3/t24-,27+,31-/m0/s1.
What are the key properties of (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide?
(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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 615.63 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-N-(2-methoxyethyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44608667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).