1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide

C21H29N5O2 — CID 56520429

IUPAC1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide
SMILESCc1nc(C(NC(=O)C2CCCN(C(=O)C(C)(C)C)C2)c2ccccc2)n[nH]1
InChIInChI=1S/C21H29N5O2/c1-14-22-18(25-24-14)17(15-9-6-5-7-10-15)23-19(27)16-11-8-12-26(13-16)20(28)21(2,3)4/h5-7,9-10,16-17H,8,11-13H2,1-4H3,(H,23,27)(H,22,24,25)
InChIKeyKKLHUSJNRMAUMH-UHFFFAOYSA-N
MW383.50 g/mol
LogP2.60
Rot. Bonds4

About 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide

1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide (PubChem CID 56520429) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide
PubChem CID56520429
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide
SMILESCc1nc(C(NC(=O)C2CCCN(C(=O)C(C)(C)C)C2)c2ccccc2)n[nH]1
InChIInChI=1S/C21H29N5O2/c1-14-22-18(25-24-14)17(15-9-6-5-7-10-15)23-19(27)16-11-8-12-26(13-16)20(28)21(2,3)4/h5-7,9-10,16-17H,8,11-13H2,1-4H3,(H,23,27)(H,22,24,25)
InChIKeyKKLHUSJNRMAUMH-UHFFFAOYSA-N
XLogP2.60
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-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

1-(2,2-dimethylpropanoyl)-N-(1-phenylethyl)piperidine-3-carboxamide
CID 47984430
1-(2,2-dimethylpropanoyl)-N-(3-hydroxy-3-phenylpropyl)piperidine-3-carboxamide
CID 111471679
1-(2,2-dimethylpropanoyl)-N-[1-(4-propan-2-ylphenyl)ethyl]piperidine-3-carboxamide
CID 47986994
(3R)-N-(2-chlorophenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857586
tert-butyl 3-[[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]amino]azetidine-1-carboxylate
CID 99789131
N-benzhydryl-1-methylpiperidine-3-carboxamide
CID 132650365
1-(2,2-dimethylpropanoyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 47984523
2-[[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 119201566
N-benzhydryl-1-(4-chlorobenzoyl)piperidine-3-carboxamide
CID 3410633
(3R)-N-(3-chloro-4-methylphenyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 94857626
(3R)-N-(3-anilinopropyl)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide
CID 95307693
1-(2,2-dimethylpropanoyl)-N-methylpiperidine-3-carboxamide
CID 47406835

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide?
The IUPAC name of 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide (CID 56520429) is 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide is Cc1nc(C(NC(=O)C2CCCN(C(=O)C(C)(C)C)C2)c2ccccc2)n[nH]1.
What is the InChIKey of 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide?
The InChIKey is KKLHUSJNRMAUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-14-22-18(25-24-14)17(15-9-6-5-7-10-15)23-19(27)16-11-8-12-26(13-16)20(28)21(2,3)4/h5-7,9-10,16-17H,8,11-13H2,1-4H3,(H,23,27)(H,22,24,25).
What are the key properties of 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide?
1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide has a molecular weight of 383.50 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropanoyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]piperidine-3-carboxamide is sourced from PubChem (CID 56520429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).