N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide

C31H35ClF2N4O3S — CID 166021611

About N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide

N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide (PubChem CID 166021611) has the molecular formula C31H35ClF2N4O3S and a molecular weight of 617.16 g/mol. Its IUPAC name is N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide
• PubChem CID: 166021611
• Molecular Formula: C31H35ClF2N4O3S
• Molecular Weight: 617.16 g/mol
• Exact Mass: 616.21
• IUPAC Name: N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide
• SMILES: CC1(O)CCC(N2CC(CC(=O)NC(C)(C)c3cccc(Cl)c3)(NC(=O)c3ncc(-c4ccc(F)cc4F)s3)C2)CC1
• InChI: InChI=1S/C31H35ClF2N4O3S/c1-29(2,19-5-4-6-20(32)13-19)36-26(39)15-31(17-38(18-31)22-9-11-30(3,41)12-10-22)37-27(40)28-35-16-25(42-28)23-8-7-21(33)14-24(23)34/h4-8,13-14,16,22,41H,9-12,15,17-18H2,1-3H3,(H,36,39)(H,37,40)
• InChIKey: HZHPQSVXSLMGAP-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 94.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.16
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide?

The IUPAC name of N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide (CID 166021611) is N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide.

What is the SMILES notation for N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide?

The canonical SMILES for N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide is CC1(O)CCC(N2CC(CC(=O)NC(C)(C)c3cccc(Cl)c3)(NC(=O)c3ncc(-c4ccc(F)cc4F)s3)C2)CC1.

What is the InChIKey of N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide?

The InChIKey is HZHPQSVXSLMGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF2N4O3S/c1-29(2,19-5-4-6-20(32)13-19)36-26(39)15-31(17-38(18-31)22-9-11-30(3,41)12-10-22)37-27(40)28-35-16-25(42-28)23-8-7-21(33)14-24(23)34/h4-8,13-14,16,22,41H,9-12,15,17-18H2,1-3H3,(H,36,39)(H,37,40).

What are the key properties of N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide?

N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide has a molecular weight of 617.16 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-(3-chlorophenyl)propan-2-ylamino]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-5-(2,4-difluorophenyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 166021611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).