N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

C18H15N5O3S2 — CID 30125170

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cn4cncn4)cc3)sc2c1
InChIInChI=1S/C18H15N5O3S2/c1-28(25,26)14-6-7-15-16(8-14)27-18(21-15)22-17(24)13-4-2-12(3-5-13)9-23-11-19-10-20-23/h2-8,10-11H,9H2,1H3,(H,21,22,24)
InChIKeyHBNJZLGCWACOBD-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.59
Rot. Bonds5

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 30125170) has the molecular formula C18H15N5O3S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID30125170
Molecular FormulaC18H15N5O3S2
Molecular Weight413.48 g/mol
Exact Mass413.06
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cn4cncn4)cc3)sc2c1
InChIInChI=1S/C18H15N5O3S2/c1-28(25,26)14-6-7-15-16(8-14)27-18(21-15)22-17(24)13-4-2-12(3-5-13)9-23-11-19-10-20-23/h2-8,10-11H,9H2,1H3,(H,21,22,24)
InChIKeyHBNJZLGCWACOBD-UHFFFAOYSA-N
XLogP2.59
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 46508382
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922
ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55621907
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 41038037
3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 155988764
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954
4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 4303636
4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 121045218
4-chloro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylbenzamide
CID 110162762

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 30125170) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(Cn4cncn4)cc3)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is HBNJZLGCWACOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3S2/c1-28(25,26)14-6-7-15-16(8-14)27-18(21-15)22-17(24)13-4-2-12(3-5-13)9-23-11-19-10-20-23/h2-8,10-11H,9H2,1H3,(H,21,22,24).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 413.48 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 30125170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).