N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide

C18H21N5O3 — CID 166411311

IUPACN-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)C1
InChIInChI=1S/C18H21N5O3/c1-3-16(24)22-10-4-5-13(11-22)17(25)20-14-6-8-15(9-7-14)23-18(26)21(2)12-19-23/h3,6-9,12-13H,1,4-5,10-11H2,2H3,(H,20,25)
InChIKeyCDVJLOXVAVKHRC-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.93
Rot. Bonds4

About N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166411311) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166411311
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)C1
InChIInChI=1S/C18H21N5O3/c1-3-16(24)22-10-4-5-13(11-22)17(25)20-14-6-8-15(9-7-14)23-18(26)21(2)12-19-23/h3,6-9,12-13H,1,4-5,10-11H2,2H3,(H,20,25)
InChIKeyCDVJLOXVAVKHRC-UHFFFAOYSA-N
XLogP0.93
TPSA89.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.93
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-(4-fluoro-3-methylsulfonylphenyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413075
(3S)-N-(1-benzofuran-5-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889920
1-acetyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 110686168
1-acetyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 110686171
N-(4-methylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 42959912
N-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluorophenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411288
(3R)-1-prop-2-enoyl-N-[2-(1H-1,2,4-triazol-5-yl)phenyl]piperidine-3-carboxamide
CID 167799793
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
N-(5-ethyl-4-phenyl-1,3-thiazol-2-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167971343
N-[3-(morpholine-4-carbonyl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411399
1-[4-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]phenyl]pyrazole-3-carboxylic acid
CID 166224809
N-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413014

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 166411311) is N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)Nc2ccc(-n3ncn(C)c3=O)cc2)C1.
What is the InChIKey of N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is CDVJLOXVAVKHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-3-16(24)22-10-4-5-13(11-22)17(25)20-14-6-8-15(9-7-14)23-18(26)21(2)12-19-23/h3,6-9,12-13H,1,4-5,10-11H2,2H3,(H,20,25).
What are the key properties of N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-5-oxo-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166411311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).