[(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

C26H25ClFN3O2S — CID 149154108

About [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone

[(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 149154108) has the molecular formula C26H25ClFN3O2S and a molecular weight of 498.02 g/mol. Its IUPAC name is [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• PubChem CID: 149154108
• Molecular Formula: C26H25ClFN3O2S
• Molecular Weight: 498.02 g/mol
• Exact Mass: 497.13
• IUPAC Name: [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
• SMILES: Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(Cl)ccc3o2)c(-c2ccc(F)cc2)s1
• InChI: InChI=1S/C26H25ClFN3O2S/c1-15-4-3-13-31(21(15)10-12-23-30-20-14-18(27)7-11-22(20)33-23)26(32)24-25(34-16(2)29-24)17-5-8-19(28)9-6-17/h5-9,11,14-15,21H,3-4,10,12-13H2,1-2H3/t15-,21-/m1/s1
• InChIKey: RMRBURLGBDBVRS-QVKFZJNVSA-N
• XLogP: 6.93
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.02
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The IUPAC name of [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 149154108) is [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

What is the SMILES notation for [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The canonical SMILES for [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CCc2nc3cc(Cl)ccc3o2)c(-c2ccc(F)cc2)s1.

What is the InChIKey of [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

The InChIKey is RMRBURLGBDBVRS-QVKFZJNVSA-N. The full InChI is InChI=1S/C26H25ClFN3O2S/c1-15-4-3-13-31(21(15)10-12-23-30-20-14-18(27)7-11-22(20)33-23)26(32)24-25(34-16(2)29-24)17-5-8-19(28)9-6-17/h5-9,11,14-15,21H,3-4,10,12-13H2,1-2H3/t15-,21-/m1/s1.

What are the key properties of [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?

[(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 498.02 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-[2-(5-chloro-1,3-benzoxazol-2-yl)ethyl]-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 149154108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).