4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide

C24H34N6O — CID 56518428

IUPAC4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C24H34N6O/c31-24(30-15-11-18(12-16-30)17-29-13-3-1-2-4-14-29)25-21-9-7-20(8-10-21)23-26-22(27-28-23)19-5-6-19/h7-10,18-19H,1-6,11-17H2,(H,25,31)(H,26,27,28)
InChIKeyKHSASXOGZBPCII-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.47
Rot. Bonds5

About 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide

4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide (PubChem CID 56518428) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide
PubChem CID56518428
Molecular FormulaC24H34N6O
Molecular Weight422.58 g/mol
Exact Mass422.28
IUPAC Name4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C24H34N6O/c31-24(30-15-11-18(12-16-30)17-29-13-3-1-2-4-14-29)25-21-9-7-20(8-10-21)23-26-22(27-28-23)19-5-6-19/h7-10,18-19H,1-6,11-17H2,(H,25,31)(H,26,27,28)
InChIKeyKHSASXOGZBPCII-UHFFFAOYSA-N
XLogP4.47
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azepan-1-ylmethyl)-N-(4-methylphenyl)piperidine-1-carboxamide
CID 20907581
1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 56518554
N-(4-acetamidophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 86800649
9-amino-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120988565
N-(3,4-difluorophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146127673
4-(cyclopropylmethyl)-N-pyridin-4-ylpiperazine-1-carboxamide
CID 47071641
N-(4-methylphenyl)-4-[(3-methylpiperidin-1-yl)methyl]piperidine-1-carboxamide
CID 50845478
N-[[(2S)-oxolan-2-yl]methyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 95157984
ethyl 3-[[4-(piperidin-1-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 6625829
4-(azepan-1-ylmethyl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]piperidine-1-carboxamide
CID 47041694
3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121936
4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-N-(4-methylphenyl)piperidine-1-carboxamide
CID 92731351

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide (CID 56518428) is 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide is O=C(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide?
The InChIKey is KHSASXOGZBPCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O/c31-24(30-15-11-18(12-16-30)17-29-13-3-1-2-4-14-29)25-21-9-7-20(8-10-21)23-26-22(27-28-23)19-5-6-19/h7-10,18-19H,1-6,11-17H2,(H,25,31)(H,26,27,28).
What are the key properties of 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide?
4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide has a molecular weight of 422.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 56518428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).