2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide

C18H25N5O3S — CID 120643414

IUPAC2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)Nc2nc(C3CCNCC3)nn2C)c1C
InChIInChI=1S/C18H25N5O3S/c1-11-9-14(27(4,25)26)10-15(12(11)2)17(24)21-18-20-16(22-23(18)3)13-5-7-19-8-6-13/h9-10,13,19H,5-8H2,1-4H3,(H,20,21,22,24)
InChIKeyIUXHXINESJAFPV-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.55
Rot. Bonds4

About 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide

2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide (PubChem CID 120643414) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide
PubChem CID120643414
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide
SMILESCc1cc(S(C)(=O)=O)cc(C(=O)Nc2nc(C3CCNCC3)nn2C)c1C
InChIInChI=1S/C18H25N5O3S/c1-11-9-14(27(4,25)26)10-15(12(11)2)17(24)21-18-20-16(22-23(18)3)13-5-7-19-8-6-13/h9-10,13,19H,5-8H2,1-4H3,(H,20,21,22,24)
InChIKeyIUXHXINESJAFPV-UHFFFAOYSA-N
XLogP1.55
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120642680
3-chloro-5-fluoro-2-hydroxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120641658
2-fluoro-4-(4-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644678
5-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thiophene-2-carboxamide
CID 120642784
6-cyclopropyl-3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 120643161
2,3-difluoro-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide;hydrochloride
CID 120643936
1-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)pyrrole-2-carboxamide
CID 120643132
4-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide
CID 120643837
3-methyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-4-nitrobenzamide
CID 120642237
4-acetamido-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644889
3,4,5-trimethoxy-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)benzamide
CID 120644463
1,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
CID 120644383

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide?
The IUPAC name of 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide (CID 120643414) is 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide.
What is the SMILES notation for 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide?
The canonical SMILES for 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide is Cc1cc(S(C)(=O)=O)cc(C(=O)Nc2nc(C3CCNCC3)nn2C)c1C.
What is the InChIKey of 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide?
The InChIKey is IUXHXINESJAFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-11-9-14(27(4,25)26)10-15(12(11)2)17(24)21-18-20-16(22-23(18)3)13-5-7-19-8-6-13/h9-10,13,19H,5-8H2,1-4H3,(H,20,21,22,24).
What are the key properties of 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide?
2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide has a molecular weight of 391.50 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-5-methylsulfonylbenzamide is sourced from PubChem (CID 120643414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).