N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

C21H26N4O3S — CID 24586612

About N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide

N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (PubChem CID 24586612) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.

Molecular Properties

• Compound Name: N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
• PubChem CID: 24586612
• Molecular Formula: C21H26N4O3S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.17
• IUPAC Name: N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
• SMILES: CC1CCCN(Cc2csc(NC(=O)CCCn3c(=O)oc4ccccc43)n2)C1
• InChI: InChI=1S/C21H26N4O3S/c1-15-6-4-10-24(12-15)13-16-14-29-20(22-16)23-19(26)9-5-11-25-17-7-2-3-8-18(17)28-21(25)27/h2-3,7-8,14-15H,4-6,9-13H2,1H3,(H,22,23,26)
• InChIKey: MPNPHJLDGAYDFX-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 80.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?

The IUPAC name of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide (CID 24586612) is N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide.

What is the SMILES notation for N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?

The canonical SMILES for N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is CC1CCCN(Cc2csc(NC(=O)CCCn3c(=O)oc4ccccc43)n2)C1.

What is the InChIKey of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?

The InChIKey is MPNPHJLDGAYDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-15-6-4-10-24(12-15)13-16-14-29-20(22-16)23-19(26)9-5-11-25-17-7-2-3-8-18(17)28-21(25)27/h2-3,7-8,14-15H,4-6,9-13H2,1H3,(H,22,23,26).

What are the key properties of N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide?

N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide has a molecular weight of 414.53 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide is sourced from PubChem (CID 24586612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).