N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide

C25H29N3O3 — CID 144760209

About N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide

N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide (PubChem CID 144760209) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide
• PubChem CID: 144760209
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)N[C@H]1CC[C@@H](N(C)CC(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1
• InChI: InChI=1S/C25H29N3O3/c1-16(2)24(30)26-19-12-13-20(14-19)28(3)15-22(29)17-8-10-18(11-9-17)25-27-21-6-4-5-7-23(21)31-25/h4-11,16,19-20H,12-15H2,1-3H3,(H,26,30)/t19-,20+/m0/s1
• InChIKey: KIPVERARQRIUSI-VQTJNVASSA-N
• XLogP: 4.30
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide?

The IUPAC name of N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide (CID 144760209) is N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide.

What is the SMILES notation for N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide?

The canonical SMILES for N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide is CC(C)C(=O)N[C@H]1CC[C@@H](N(C)CC(=O)c2ccc(-c3nc4ccccc4o3)cc2)C1.

What is the InChIKey of N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide?

The InChIKey is KIPVERARQRIUSI-VQTJNVASSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(2)24(30)26-19-12-13-20(14-19)28(3)15-22(29)17-8-10-18(11-9-17)25-27-21-6-4-5-7-23(21)31-25/h4-11,16,19-20H,12-15H2,1-3H3,(H,26,30)/t19-,20+/m0/s1.

What are the key properties of N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide?

N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide has a molecular weight of 419.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[[2-[4-(1,3-benzoxazol-2-yl)phenyl]-2-oxoethyl]-methylamino]cyclopentyl]-2-methylpropanamide is sourced from PubChem (CID 144760209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).