N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide

C22H25ClN4O3 — CID 94081161

About N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 94081161) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide
• PubChem CID: 94081161
• Molecular Formula: C22H25ClN4O3
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.16
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide
• SMILES: CCCn1c(C)ccc(-c2noc(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)n2)c1=O
• InChI: InChI=1S/C22H25ClN4O3/c1-4-13-27-14(2)5-10-18(22(27)29)21-25-20(30-26-21)12-11-19(28)24-15(3)16-6-8-17(23)9-7-16/h5-10,15H,4,11-13H2,1-3H3,(H,24,28)/t15-/m0/s1
• InChIKey: NZEQWIXHVHMSIC-HNNXBMFYSA-N
• XLogP: 4.08
• TPSA: 90.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide?

The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 94081161) is N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide.

What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide?

The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide is CCCn1c(C)ccc(-c2noc(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)n2)c1=O.

What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide?

The InChIKey is NZEQWIXHVHMSIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-4-13-27-14(2)5-10-18(22(27)29)21-25-20(30-26-21)12-11-19(28)24-15(3)16-6-8-17(23)9-7-16/h5-10,15H,4,11-13H2,1-3H3,(H,24,28)/t15-/m0/s1.

What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide?

N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 428.92 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 94081161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).