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

C29H32Cl2N4O3S — CID 44608666

IUPAC(2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCC(C)C1=C(C(=O)N2C[C@@H](O)C[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C29H32Cl2N4O3S/c1-16(2)23-24(27(38)34-15-21(36)14-22(34)26(37)33(4)5)39-28-32-29(3,18-8-12-20(31)13-9-18)25(35(23)28)17-6-10-19(30)11-7-17/h6-13,16,21-22,25,36H,14-15H2,1-5H3/t21-,22-,25+,29-/m0/s1
InChIKeyBPPGEPCJZCJAAG-PJZGNELNSA-N
MW587.57 g/mol
LogP5.29
Rot. Bonds5

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

(2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 44608666) has the molecular formula C29H32Cl2N4O3S and a molecular weight of 587.57 g/mol. Its IUPAC name is (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID44608666
Molecular FormulaC29H32Cl2N4O3S
Molecular Weight587.57 g/mol
Exact Mass586.16
IUPAC Name(2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCC(C)C1=C(C(=O)N2C[C@@H](O)C[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C29H32Cl2N4O3S/c1-16(2)23-24(27(38)34-15-21(36)14-22(34)26(37)33(4)5)39-28-32-29(3,18-8-12-20(31)13-9-18)25(35(23)28)17-6-10-19(30)11-7-17/h6-13,16,21-22,25,36H,14-15H2,1-5H3/t21-,22-,25+,29-/m0/s1
InChIKeyBPPGEPCJZCJAAG-PJZGNELNSA-N
XLogP5.29
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 44608666) is (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is CC(C)C1=C(C(=O)N2C[C@@H](O)C[C@H]2C(=O)N(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is BPPGEPCJZCJAAG-PJZGNELNSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3S/c1-16(2)23-24(27(38)34-15-21(36)14-22(34)26(37)33(4)5)39-28-32-29(3,18-8-12-20(31)13-9-18)25(35(23)28)17-6-10-19(30)11-7-17/h6-13,16,21-22,25,36H,14-15H2,1-5H3/t21-,22-,25+,29-/m0/s1.
What are the key properties of (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 587.57 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 44608666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).