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

C30H35Cl2N3O3S — CID 58006761

IUPAC(5R,6S)-5,6-bis(4-chlorophenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCC(C)C1=C(C(=O)N(CC2(CO)COC2)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C30H35Cl2N3O3S/c1-18(2)24-25(27(37)34(19(3)4)14-30(15-36)16-38-17-30)39-28-33-29(5,21-8-12-23(32)13-9-21)26(35(24)28)20-6-10-22(31)11-7-20/h6-13,18-19,26,36H,14-17H2,1-5H3/t26-,29+/m1/s1
InChIKeyYXBLKDRLKXWMTG-UHSQPCAPSA-N
MW588.60 g/mol
LogP6.48
Rot. Bonds8

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

(5R,6S)-5,6-bis(4-chlorophenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 58006761) has the molecular formula C30H35Cl2N3O3S and a molecular weight of 588.60 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(4-chlorophenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
PubChem CID58006761
Molecular FormulaC30H35Cl2N3O3S
Molecular Weight588.60 g/mol
Exact Mass587.18
IUPAC Name(5R,6S)-5,6-bis(4-chlorophenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
SMILESCC(C)C1=C(C(=O)N(CC2(CO)COC2)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C30H35Cl2N3O3S/c1-18(2)24-25(27(37)34(19(3)4)14-30(15-36)16-38-17-30)39-28-33-29(5,21-8-12-23(32)13-9-21)26(35(24)28)20-6-10-22(31)11-7-20/h6-13,18-19,26,36H,14-17H2,1-5H3/t26-,29+/m1/s1
InChIKeyYXBLKDRLKXWMTG-UHSQPCAPSA-N
XLogP6.48
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.60
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,6S)-5,6-bis(4-chlorophenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 58006761) is (5R,6S)-5,6-bis(4-chlorophenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is CC(C)C1=C(C(=O)N(CC2(CO)COC2)C(C)C)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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
The InChIKey is YXBLKDRLKXWMTG-UHSQPCAPSA-N. The full InChI is InChI=1S/C30H35Cl2N3O3S/c1-18(2)24-25(27(37)34(19(3)4)14-30(15-36)16-38-17-30)39-28-33-29(5,21-8-12-23(32)13-9-21)26(35(24)28)20-6-10-22(31)11-7-20/h6-13,18-19,26,36H,14-17H2,1-5H3/t26-,29+/m1/s1.
What are the key properties of (5R,6S)-5,6-bis(4-chlorophenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?
(5R,6S)-5,6-bis(4-chlorophenyl)-N-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 588.60 g/mol, XLogP of 6.48, 8 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-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-6-methyl-N,3-di(propan-2-yl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 58006761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).