N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide

C18H18N6O2 — CID 167941092

IUPACN-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1
InChIInChI=1S/C18H18N6O2/c1-2-17(25)23-9-7-13(8-10-23)18(26)21-14-5-3-4-6-15(14)24-12-20-16(11-19)22-24/h2-6,12-13H,1,7-10H2,(H,21,26)
InChIKeyVTQGXNGNSNWOPE-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.50
Rot. Bonds4

About N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide

N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide (PubChem CID 167941092) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
PubChem CID167941092
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC NameN-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
SMILESC=CC(=O)N1CCC(C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1
InChIInChI=1S/C18H18N6O2/c1-2-17(25)23-9-7-13(8-10-23)18(26)21-14-5-3-4-6-15(14)24-12-20-16(11-19)22-24/h2-6,12-13H,1,7-10H2,(H,21,26)
InChIKeyVTQGXNGNSNWOPE-UHFFFAOYSA-N
XLogP1.50
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-iodophenyl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166311766
N-[1-(4-cyano-2-fluorophenyl)pyrazol-3-yl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 166404673
methyl 4-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110754248
1-[2-[[1-(dimethylcarbamoyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-3-carboxylic acid
CID 119206700
N-(4-bromo-5,6,7,8-tetrahydronaphthalen-1-yl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166412742
N-(4-phenyl-1,3-oxazol-2-yl)-1-prop-2-enoylpiperidine-4-carboxamide
CID 166417069
(3R)-1-prop-2-enoyl-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]piperidine-3-carboxamide
CID 167799793
N-[2-(2-phenylethynyl)phenyl]-1-prop-2-enoylazetidine-3-carboxamide
CID 166419736
1-[2-(cyclohexanecarbonylamino)phenyl]pyrazole-3-carboxylic acid
CID 119206628
N-[2-(triazol-1-yl)phenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-7-carboxamide
CID 75472912
N-[4-methyl-2-(trifluoromethyl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 172888872
1-(3,5-dimethoxybenzoyl)-N-(2-pyrazol-1-ylphenyl)piperidine-4-carboxamide
CID 47045213

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide (CID 167941092) is N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide is C=CC(=O)N1CCC(C(=O)Nc2ccccc2-n2cnc(C#N)n2)CC1.
What is the InChIKey of N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide?
The InChIKey is VTQGXNGNSNWOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-2-17(25)23-9-7-13(8-10-23)18(26)21-14-5-3-4-6-15(14)24-12-20-16(11-19)22-24/h2-6,12-13H,1,7-10H2,(H,21,26).
What are the key properties of N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide?
N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide has a molecular weight of 350.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-cyano-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide is sourced from PubChem (CID 167941092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).