N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

C18H24ClN5OS — CID 119707327

IUPACN-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2SC(C)C)nnn1C1CCNCC1
InChIInChI=1S/C18H24ClN5OS/c1-11(2)26-17-14(19)5-4-6-15(17)21-18(25)16-12(3)24(23-22-16)13-7-9-20-10-8-13/h4-6,11,13,20H,7-10H2,1-3H3,(H,21,25)
InChIKeyAEIGYZSRVCJNBM-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.92
Rot. Bonds5

About N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide

N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (PubChem CID 119707327) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
PubChem CID119707327
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC NameN-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2SC(C)C)nnn1C1CCNCC1
InChIInChI=1S/C18H24ClN5OS/c1-11(2)26-17-14(19)5-4-6-15(17)21-18(25)16-12(3)24(23-22-16)13-7-9-20-10-8-13/h4-6,11,13,20H,7-10H2,1-3H3,(H,21,25)
InChIKeyAEIGYZSRVCJNBM-UHFFFAOYSA-N
XLogP3.92
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2,2-difluoroethoxy)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119814462
N-(5-chloro-2,4-dimethoxyphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119679218
N-(2-acetamido-4-chlorophenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119760851
5-methyl-1-piperidin-4-yl-N-[2-(3,3,3-trifluoropropyl)phenyl]triazole-4-carboxamide;hydrochloride
CID 119819418
N-(2-ethoxyphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119675634
5-methyl-1-piperidin-4-yl-N-(2-pyrazol-1-ylphenyl)triazole-4-carboxamide;hydrochloride
CID 119399997
N-[3-(difluoromethyl)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119767728
5-methyl-N-(3-methylphenyl)-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119670413
N-[2-(2-chlorophenyl)ethyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 119705388
5-methyl-1-piperidin-4-yl-N-(2,4,5-trifluorophenyl)triazole-4-carboxamide
CID 119708593
N-[5-chloro-2-(cyclopropylamino)phenyl]-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;dihydrochloride
CID 119856720
N-(4-chloro-2,3-dihydro-1H-inden-1-yl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119746646

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide (CID 119707327) is N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(Cl)c2SC(C)C)nnn1C1CCNCC1.
What is the InChIKey of N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
The InChIKey is AEIGYZSRVCJNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-11(2)26-17-14(19)5-4-6-15(17)21-18(25)16-12(3)24(23-22-16)13-7-9-20-10-8-13/h4-6,11,13,20H,7-10H2,1-3H3,(H,21,25).
What are the key properties of N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide?
N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide has a molecular weight of 393.94 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-propan-2-ylsulfanylphenyl)-5-methyl-1-piperidin-4-yltriazole-4-carboxamide is sourced from PubChem (CID 119707327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).