N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

C29H45N5O3 — CID 91270578

About N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide

N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 91270578) has the molecular formula C29H45N5O3 and a molecular weight of 511.71 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 91270578
• Molecular Formula: C29H45N5O3
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.35
• IUPAC Name: N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
• SMILES: Cc1oc(C2=CC=C(C(=O)N(C)C)CC2)nc1CN1CCC(C(=O)NCCCN2CCCCCC2)CC1
• InChI: InChI=1S/C29H45N5O3/c1-22-26(31-28(37-22)24-9-11-25(12-10-24)29(36)32(2)3)21-34-19-13-23(14-20-34)27(35)30-15-8-18-33-16-6-4-5-7-17-33/h9,11,23H,4-8,10,12-21H2,1-3H3,(H,30,35)
• InChIKey: KFSXRAHANFPOBY-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide (CID 91270578) is N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is Cc1oc(C2=CC=C(C(=O)N(C)C)CC2)nc1CN1CCC(C(=O)NCCCN2CCCCCC2)CC1.

What is the InChIKey of N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?

The InChIKey is KFSXRAHANFPOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O3/c1-22-26(31-28(37-22)24-9-11-25(12-10-24)29(36)32(2)3)21-34-19-13-23(14-20-34)27(35)30-15-8-18-33-16-6-4-5-7-17-33/h9,11,23H,4-8,10,12-21H2,1-3H3,(H,30,35).

What are the key properties of N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide?

N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 511.71 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(azepan-1-yl)propyl]-1-[[2-[4-(dimethylcarbamoyl)cyclohexa-1,3-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 91270578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).