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

C20H25N7O — CID 125171773

IUPAC(3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide
SMILESCc1nc(Cc2ccc(NC(=O)N3CCC[C@@H](Cn4ccnc4)C3)cc2)n[nH]1
InChIInChI=1S/C20H25N7O/c1-15-22-19(25-24-15)11-16-4-6-18(7-5-16)23-20(28)27-9-2-3-17(13-27)12-26-10-8-21-14-26/h4-8,10,14,17H,2-3,9,11-13H2,1H3,(H,23,28)(H,22,24,25)/t17-/m0/s1
InChIKeyVFNYMCVDNYWWJS-KRWDZBQOSA-N
MW379.47 g/mol
LogP2.84
Rot. Bonds5

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

(3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide (PubChem CID 125171773) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is (3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide
PubChem CID125171773
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name(3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide
SMILESCc1nc(Cc2ccc(NC(=O)N3CCC[C@@H](Cn4ccnc4)C3)cc2)n[nH]1
InChIInChI=1S/C20H25N7O/c1-15-22-19(25-24-15)11-16-4-6-18(7-5-16)23-20(28)27-9-2-3-17(13-27)12-26-10-8-21-14-26/h4-8,10,14,17H,2-3,9,11-13H2,1H3,(H,23,28)(H,22,24,25)/t17-/m0/s1
InChIKeyVFNYMCVDNYWWJS-KRWDZBQOSA-N
XLogP2.84
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(6R)-6-[(dimethylamino)methyl]-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1,4-oxazepane-4-carboxamide
CID 125179098
N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide
CID 118773528
5-[3-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 70727298
(3S)-3-(imidazol-1-ylmethyl)-N-[2-(pyridin-3-ylmethyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 97436583
(3R)-3-(methylsulfanylmethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxamide
CID 126447123
(2R)-2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
CID 125161346
2-(furan-2-yl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]azepane-1-carboxamide
CID 118767546
4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-N-phenylpiperidine-1-carboxamide
CID 110196463
[3-(imidazol-1-ylmethyl)piperidin-1-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 90650856
[5-(difluoromethyl)-1H-pyrazol-3-yl]-[(3R)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 126431232
(3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide
CID 126451945
1-(cyclobutylmethyl)-3-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]-1-(oxolan-2-ylmethyl)urea
CID 72841785

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide (CID 125171773) is (3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide is Cc1nc(Cc2ccc(NC(=O)N3CCC[C@@H](Cn4ccnc4)C3)cc2)n[nH]1.
What is the InChIKey of (3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide?
The InChIKey is VFNYMCVDNYWWJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N7O/c1-15-22-19(25-24-15)11-16-4-6-18(7-5-16)23-20(28)27-9-2-3-17(13-27)12-26-10-8-21-14-26/h4-8,10,14,17H,2-3,9,11-13H2,1H3,(H,23,28)(H,22,24,25)/t17-/m0/s1.
What are the key properties of (3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide?
(3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide has a molecular weight of 379.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(imidazol-1-ylmethyl)-N-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 125171773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).