5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide

C17H23N5OS — CID 119691404

IUPAC5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCSc2ccccc2)nnn1C1CCNCC1
InChIInChI=1S/C17H23N5OS/c1-13-16(20-21-22(13)14-7-9-18-10-8-14)17(23)19-11-12-24-15-5-3-2-4-6-15/h2-6,14,18H,7-12H2,1H3,(H,19,23)
InChIKeyJSWCGTHQFMAXTH-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.03
Rot. Bonds6

About 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide

5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119691404) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119691404
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCSc2ccccc2)nnn1C1CCNCC1
InChIInChI=1S/C17H23N5OS/c1-13-16(20-21-22(13)14-7-9-18-10-8-14)17(23)19-11-12-24-15-5-3-2-4-6-15/h2-6,14,18H,7-12H2,1H3,(H,19,23)
InChIKeyJSWCGTHQFMAXTH-UHFFFAOYSA-N
XLogP2.03
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-diphenylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119688023
N-[2-(2-chlorophenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705388
5-methyl-N-(2-naphthalen-1-yloxyethyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119738741
5-methyl-1-piperidin-4-yl-N-[2-(2-propan-2-ylphenoxy)ethyl]triazole-4-carboxamide
CID 119784371
5-methyl-N-[2-(4-methylphenoxy)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119681133
ethyl 3-[(5-methyl-1-piperidin-4-yltriazole-4-carbonyl)amino]-2-phenylpropanoate
CID 119805444
N-butyl-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119671844
N-(2-cyclopropylethyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119790407
N-[2-(diethylamino)-2-phenylethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119399163
5-methyl-N-[2-(2-nitroanilino)ethyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119692360
N-[2-(1H-indol-3-yl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 126792948
5-methyl-1-piperidin-4-yl-N-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]triazole-4-carboxamide;hydrochloride
CID 119787326

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide (CID 119691404) is 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide is Cc1c(C(=O)NCCSc2ccccc2)nnn1C1CCNCC1.
What is the InChIKey of 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is JSWCGTHQFMAXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-13-16(20-21-22(13)14-7-9-18-10-8-14)17(23)19-11-12-24-15-5-3-2-4-6-15/h2-6,14,18H,7-12H2,1H3,(H,19,23).
What are the key properties of 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide?
5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-phenylsulfanylethyl)-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119691404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).