4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride

C18H26ClN5OS — CID 120643371

IUPAC4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
SMILESCCSCc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1.Cl
InChIInChI=1S/C18H25N5OS.ClH/c1-3-25-12-13-4-6-15(7-5-13)17(24)21-18-20-16(22-23(18)2)14-8-10-19-11-9-14;/h4-7,14,19H,3,8-12H2,1-2H3,(H,20,21,22,24);1H
InChIKeyKSPDKTSVGFKXRC-UHFFFAOYSA-N
MW395.96 g/mol
LogP3.21
Rot. Bonds6

About 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride

4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride (PubChem CID 120643371) has the molecular formula C18H26ClN5OS and a molecular weight of 395.96 g/mol. Its IUPAC name is 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
PubChem CID120643371
Molecular FormulaC18H26ClN5OS
Molecular Weight395.96 g/mol
Exact Mass395.15
IUPAC Name4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
SMILESCCSCc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1.Cl
InChIInChI=1S/C18H25N5OS.ClH/c1-3-25-12-13-4-6-15(7-5-13)17(24)21-18-20-16(22-23(18)2)14-8-10-19-11-9-14;/h4-7,14,19H,3,8-12H2,1-2H3,(H,20,21,22,24);1H
InChIKeyKSPDKTSVGFKXRC-UHFFFAOYSA-N
XLogP3.21
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.96
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-propylbenzamide;hydrochloride
CID 120644118
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
4-(difluoromethylsulfanyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643906
1-N-(2,2-dimethylpropyl)-4-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzene-1,4-dicarboxamide
CID 120642634
3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
2-ethylsulfanyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyridine-4-carboxamide;hydrochloride
CID 120642849
5-(4-ethylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride
CID 120642483
5-bromo-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)furan-2-carboxamide;hydrochloride
CID 120644464
4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride
CID 120642931
3-chloro-4-fluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643990
3-(methoxymethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643387
N-[2-[(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)amino]-2-oxoethyl]benzamide;hydrochloride
CID 120642991

Frequently Asked Questions

What is the IUPAC name of 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The IUPAC name of 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride (CID 120643371) is 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride.
What is the SMILES notation for 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The canonical SMILES for 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride is CCSCc1ccc(C(=O)Nc2nc(C3CCNCC3)nn2C)cc1.Cl.
What is the InChIKey of 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
The InChIKey is KSPDKTSVGFKXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS.ClH/c1-3-25-12-13-4-6-15(7-5-13)17(24)21-18-20-16(22-23(18)2)14-8-10-19-11-9-14;/h4-7,14,19H,3,8-12H2,1-2H3,(H,20,21,22,24);1H.
What are the key properties of 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride?
4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride has a molecular weight of 395.96 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylsulfanylmethyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 120643371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).