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

C29H34Cl2N4O2S — CID 24968511

IUPAC(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)[C@H]1CN(C)C[C@@H]1O
InChIInChI=1S/C29H34Cl2N4O2S/c1-6-34(22-15-33(5)16-23(22)36)27(37)25-24(17(2)3)35-26(18-7-11-20(30)12-8-18)29(4,32-28(35)38-25)19-9-13-21(31)14-10-19/h7-14,17,22-23,26,36H,6,15-16H2,1-5H3/t22-,23-,26+,29-/m0/s1
InChIKeyWRQWMQOIQXCTNR-XURKXJDJSA-N
MW573.59 g/mol
LogP5.76
Rot. Bonds6

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

(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 24968511) has the molecular formula C29H34Cl2N4O2S and a molecular weight of 573.59 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-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-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID24968511
Molecular FormulaC29H34Cl2N4O2S
Molecular Weight573.59 g/mol
Exact Mass572.18
IUPAC Name(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)[C@H]1CN(C)C[C@@H]1O
InChIInChI=1S/C29H34Cl2N4O2S/c1-6-34(22-15-33(5)16-23(22)36)27(37)25-24(17(2)3)35-26(18-7-11-20(30)12-8-18)29(4,32-28(35)38-25)19-9-13-21(31)14-10-19/h7-14,17,22-23,26,36H,6,15-16H2,1-5H3/t22-,23-,26+,29-/m0/s1
InChIKeyWRQWMQOIQXCTNR-XURKXJDJSA-N
XLogP5.76
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.59
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-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-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-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-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 24968511) is (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-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-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-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-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)[C@H]1CN(C)C[C@@H]1O.
What is the InChIKey of (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is WRQWMQOIQXCTNR-XURKXJDJSA-N. The full InChI is InChI=1S/C29H34Cl2N4O2S/c1-6-34(22-15-33(5)16-23(22)36)27(37)25-24(17(2)3)35-26(18-7-11-20(30)12-8-18)29(4,32-28(35)38-25)19-9-13-21(31)14-10-19/h7-14,17,22-23,26,36H,6,15-16H2,1-5H3/t22-,23-,26+,29-/m0/s1.
What are the key properties of (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 5.76, 6 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-ethyl-N-[(3S,4S)-4-hydroxy-1-methylpyrrolidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 24968511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).