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

C31H38Cl2N4O2S — CID 58006799

About (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[1-[(2R)-2-hydroxybutyl]azetidin-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-[1-[(2R)-2-hydroxybutyl]azetidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (PubChem CID 58006799) has the molecular formula C31H38Cl2N4O2S and a molecular weight of 601.64 g/mol. Its IUPAC name is (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[1-[(2R)-2-hydroxybutyl]azetidin-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-[1-[(2R)-2-hydroxybutyl]azetidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• PubChem CID: 58006799
• Molecular Formula: C31H38Cl2N4O2S
• Molecular Weight: 601.64 g/mol
• Exact Mass: 600.21
• IUPAC Name: (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[1-[(2R)-2-hydroxybutyl]azetidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• SMILES: CC[C@@H](O)CN1CC(N(CC)C(=O)C2=C(C(C)C)N3C(=N[C@@](C)(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)C1
• InChI: InChI=1S/C31H38Cl2N4O2S/c1-6-25(38)18-35-16-24(17-35)36(7-2)29(39)27-26(19(3)4)37-28(20-8-12-22(32)13-9-20)31(5,34-30(37)40-27)21-10-14-23(33)15-11-21/h8-15,19,24-25,28,38H,6-7,16-18H2,1-5H3/t25-,28-,31+/m1/s1
• InChIKey: QLSCUXCIISOFCK-DERQMEARSA-N
• XLogP: 6.54
• TPSA: 59.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.64
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[1-[(2R)-2-hydroxybutyl]azetidin-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-[1-[(2R)-2-hydroxybutyl]azetidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide (CID 58006799) is (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[1-[(2R)-2-hydroxybutyl]azetidin-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-[1-[(2R)-2-hydroxybutyl]azetidin-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-[1-[(2R)-2-hydroxybutyl]azetidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is CC[C@@H](O)CN1CC(N(CC)C(=O)C2=C(C(C)C)N3C(=N[C@@](C)(c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)S2)C1.

What is the InChIKey of (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[1-[(2R)-2-hydroxybutyl]azetidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide?

The InChIKey is QLSCUXCIISOFCK-DERQMEARSA-N. The full InChI is InChI=1S/C31H38Cl2N4O2S/c1-6-25(38)18-35-16-24(17-35)36(7-2)29(39)27-26(19(3)4)37-28(20-8-12-22(32)13-9-20)31(5,34-30(37)40-27)21-10-14-23(33)15-11-21/h8-15,19,24-25,28,38H,6-7,16-18H2,1-5H3/t25-,28-,31+/m1/s1.

What are the key properties of (5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-N-[1-[(2R)-2-hydroxybutyl]azetidin-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-[1-[(2R)-2-hydroxybutyl]azetidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide has a molecular weight of 601.64 g/mol, XLogP of 6.54, 9 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-[1-[(2R)-2-hydroxybutyl]azetidin-3-yl]-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 58006799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).