1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H22N4O5S3 — CID 45148451

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3nn(C4CCS(=O)(=O)C4)c4c3CCCC4)sc2c1
InChIInChI=1S/C20H22N4O5S3/c1-31(26,27)13-6-7-15-17(10-13)30-20(21-15)22-19(25)18-14-4-2-3-5-16(14)24(23-18)12-8-9-32(28,29)11-12/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,21,22,25)
InChIKeyOJTMJQKZRQTANL-UHFFFAOYSA-N
MW494.62 g/mol
LogP2.39
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide

1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45148451) has the molecular formula C20H22N4O5S3 and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45148451
Molecular FormulaC20H22N4O5S3
Molecular Weight494.62 g/mol
Exact Mass494.08
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3nn(C4CCS(=O)(=O)C4)c4c3CCCC4)sc2c1
InChIInChI=1S/C20H22N4O5S3/c1-31(26,27)13-6-7-15-17(10-13)30-20(21-15)22-19(25)18-14-4-2-3-5-16(14)24(23-18)12-8-9-32(28,29)11-12/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,21,22,25)
InChIKeyOJTMJQKZRQTANL-UHFFFAOYSA-N
XLogP2.39
TPSA128.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7222707
1-(1,1-dioxothiolan-3-yl)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 17015956
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 5062728
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 2945072
N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-1-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 35338247
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746
1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922
3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167861031
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45148451) is 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3nn(C4CCS(=O)(=O)C4)c4c3CCCC4)sc2c1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is OJTMJQKZRQTANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S3/c1-31(26,27)13-6-7-15-17(10-13)30-20(21-15)22-19(25)18-14-4-2-3-5-16(14)24(23-18)12-8-9-32(28,29)11-12/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,21,22,25).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45148451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).