3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

C27H25ClFN3O2S — CID 68634107

About 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide

3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (PubChem CID 68634107) has the molecular formula C27H25ClFN3O2S and a molecular weight of 510.03 g/mol. Its IUPAC name is 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
• PubChem CID: 68634107
• Molecular Formula: C27H25ClFN3O2S
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.13
• IUPAC Name: 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide
• SMILES: Cc1ccc(-c2sc(C3CC3)nc2C(=O)N2C[C@@H]3CC3[C@H]2CNC(=O)c2cccc(Cl)c2)cc1F
• InChI: InChI=1S/C27H25ClFN3O2S/c1-14-5-6-16(11-21(14)29)24-23(31-26(35-24)15-7-8-15)27(34)32-13-18-10-20(18)22(32)12-30-25(33)17-3-2-4-19(28)9-17/h2-6,9,11,15,18,20,22H,7-8,10,12-13H2,1H3,(H,30,33)/t18-,20?,22+/m0/s1
• InChIKey: CVURRNIRAYXFCL-VRTQEHCBSA-N
• XLogP: 5.68
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?

The IUPAC name of 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide (CID 68634107) is 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide.

What is the SMILES notation for 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?

The canonical SMILES for 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is Cc1ccc(-c2sc(C3CC3)nc2C(=O)N2C[C@@H]3CC3[C@H]2CNC(=O)c2cccc(Cl)c2)cc1F.

What is the InChIKey of 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?

The InChIKey is CVURRNIRAYXFCL-VRTQEHCBSA-N. The full InChI is InChI=1S/C27H25ClFN3O2S/c1-14-5-6-16(11-21(14)29)24-23(31-26(35-24)15-7-8-15)27(34)32-13-18-10-20(18)22(32)12-30-25(33)17-3-2-4-19(28)9-17/h2-6,9,11,15,18,20,22H,7-8,10,12-13H2,1H3,(H,30,33)/t18-,20?,22+/m0/s1.

What are the key properties of 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide?

3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide has a molecular weight of 510.03 g/mol, XLogP of 5.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[[(2S,5R)-3-[2-cyclopropyl-5-(3-fluoro-4-methylphenyl)-1,3-thiazole-4-carbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]methyl]benzamide is sourced from PubChem (CID 68634107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).