[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone

C25H25ClN4O2S — CID 129025926

About [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone

[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone (PubChem CID 129025926) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone
• PubChem CID: 129025926
• Molecular Formula: C25H25ClN4O2S
• Molecular Weight: 481.02 g/mol
• Exact Mass: 480.14
• IUPAC Name: [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone
• SMILES: Cc1ccc(-c2cncs2)c(C(=O)N2CCC[C@@H](C)C2CNc2nc3cc(Cl)ccc3o2)c1
• InChI: InChI=1S/C25H25ClN4O2S/c1-15-5-7-18(23-13-27-14-33-23)19(10-15)24(31)30-9-3-4-16(2)21(30)12-28-25-29-20-11-17(26)6-8-22(20)32-25/h5-8,10-11,13-14,16,21H,3-4,9,12H2,1-2H3,(H,28,29)/t16-,21?/m1/s1
• InChIKey: ZJFYXBARGTXBKK-UJONTBEJSA-N
• XLogP: 6.27
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.02
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone (CID 129025926) is [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone.

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

The canonical SMILES for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone is Cc1ccc(-c2cncs2)c(C(=O)N2CCC[C@@H](C)C2CNc2nc3cc(Cl)ccc3o2)c1.

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

The InChIKey is ZJFYXBARGTXBKK-UJONTBEJSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-15-5-7-18(23-13-27-14-33-23)19(10-15)24(31)30-9-3-4-16(2)21(30)12-28-25-29-20-11-17(26)6-8-22(20)32-25/h5-8,10-11,13-14,16,21H,3-4,9,12H2,1-2H3,(H,28,29)/t16-,21?/m1/s1.

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

[(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone has a molecular weight of 481.02 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(1,3-thiazol-5-yl)phenyl]methanone is sourced from PubChem (CID 129025926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).