(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide

C20H25N7O — CID 97206856

IUPAC(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCn1c(Cn2ccnc2)nnc1[C@H]1CCCN(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C20H25N7O/c1-25-18(14-26-11-9-21-15-26)23-24-19(25)17-8-5-10-27(13-17)20(28)22-12-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,17H,5,8,10,12-14H2,1H3,(H,22,28)/t17-/m0/s1
InChIKeyFISVAPWHJVEDSK-KRWDZBQOSA-N
MW379.47 g/mol
LogP2.15
Rot. Bonds5

About (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide

(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (PubChem CID 97206856) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
PubChem CID97206856
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
SMILESCn1c(Cn2ccnc2)nnc1[C@H]1CCCN(C(=O)NCc2ccccc2)C1
InChIInChI=1S/C20H25N7O/c1-25-18(14-26-11-9-21-15-26)23-24-19(25)17-8-5-10-27(13-17)20(28)22-12-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,17H,5,8,10,12-14H2,1H3,(H,22,28)/t17-/m0/s1
InChIKeyFISVAPWHJVEDSK-KRWDZBQOSA-N
XLogP2.15
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

benzyl 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 72876441
(3S)-N-cyclohexyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 97190758
cycloheptyl-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97191268
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 97203424
1-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 97188321
(4-hydroxyphenyl)-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97201120
(2,6-difluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97203510
(3-hydroxy-2-pyridinyl)-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72940615
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]acetic acid
CID 72868361
2-[cyclopentyl(methyl)amino]-1-[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 97198565
1-[(2-ethylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72865571
(3-fluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97188048

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The IUPAC name of (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide (CID 97206856) is (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(C(=O)NCc2ccccc2)C1.
What is the InChIKey of (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
The InChIKey is FISVAPWHJVEDSK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N7O/c1-25-18(14-26-11-9-21-15-26)23-24-19(25)17-8-5-10-27(13-17)20(28)22-12-16-6-3-2-4-7-16/h2-4,6-7,9,11,15,17H,5,8,10,12-14H2,1H3,(H,22,28)/t17-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide?
(3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide has a molecular weight of 379.47 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 97206856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).