N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide

C19H23N5O2S — CID 166413867

IUPACN-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCCC(c3n[nH]c(=S)n3C)C2)cc1
InChIInChI=1S/C19H23N5O2S/c1-4-16(25)22(2)15-9-7-13(8-10-15)18(26)24-11-5-6-14(12-24)17-20-21-19(27)23(17)3/h4,7-10,14H,1,5-6,11-12H2,2-3H3,(H,21,27)
InChIKeyPRYRPAXZCBLLHQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.65
Rot. Bonds4

About N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide

N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166413867) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166413867
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC NameN-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CCCC(c3n[nH]c(=S)n3C)C2)cc1
InChIInChI=1S/C19H23N5O2S/c1-4-16(25)22(2)15-9-7-13(8-10-15)18(26)24-11-5-6-14(12-24)17-20-21-19(27)23(17)3/h4,7-10,14H,1,5-6,11-12H2,2-3H3,(H,21,27)
InChIKeyPRYRPAXZCBLLHQ-UHFFFAOYSA-N
XLogP2.65
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(difluoromethoxy)piperidine-1-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413995
3,3-dicyclopropyl-1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 99804840
N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide
CID 167884693
[(3S)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[5-(morpholin-4-ylmethyl)-2-pyridinyl]methanone
CID 124846490
1-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-[(1S,5R)-3,3,5-trimethylcyclohexyl]ethanone
CID 99846130
N-methyl-N-[4-[(2R)-2-(2-methyl-1,3-thiazol-4-yl)pyrrolidine-1-carbonyl]phenyl]prop-2-enamide
CID 166413666
(4S)-1-cyclopropyl-4-[(3R)-3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 95621167
N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166413857
N-methyl-N-[4-[(3R)-3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 96577296
N-[4-[3-(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 86936617
(3-chloropiperidin-1-yl)-[4-(dimethylamino)phenyl]methanone
CID 63393268
[3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 72941096

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide (CID 166413867) is N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)N(C)c1ccc(C(=O)N2CCCC(c3n[nH]c(=S)n3C)C2)cc1.
What is the InChIKey of N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is PRYRPAXZCBLLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-4-16(25)22(2)15-9-7-13(8-10-15)18(26)24-11-5-6-14(12-24)17-20-21-19(27)23(17)3/h4,7-10,14H,1,5-6,11-12H2,2-3H3,(H,21,27).
What are the key properties of N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide?
N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 385.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[3-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166413867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).