5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide

C23H23N5O3S2 — CID 55624760

IUPAC5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1C
InChIInChI=1S/C23H23N5O3S2/c1-15-7-3-4-8-20(15)28-16(2)18(14-24-28)22(29)26-23-25-19-10-9-17(13-21(19)32-23)33(30,31)27-11-5-6-12-27/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,25,26,29)
InChIKeyNYHHFUUUSYQWEP-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.14
Rot. Bonds5

About 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide

5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 55624760) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
PubChem CID55624760
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
SMILESCc1ccccc1-n1ncc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1C
InChIInChI=1S/C23H23N5O3S2/c1-15-7-3-4-8-20(15)28-16(2)18(14-24-28)22(29)26-23-25-19-10-9-17(13-21(19)32-23)33(30,31)27-11-5-6-12-27/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,25,26,29)
InChIKeyNYHHFUUUSYQWEP-UHFFFAOYSA-N
XLogP4.14
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 55625032
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 108791910
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
5-methyl-1-(2-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazole-4-carboxamide
CID 55607152
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 154806721
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 4139191
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide (CID 55624760) is 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide is Cc1ccccc1-n1ncc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1C.
What is the InChIKey of 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
The InChIKey is NYHHFUUUSYQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-15-7-3-4-8-20(15)28-16(2)18(14-24-28)22(29)26-23-25-19-10-9-17(13-21(19)32-23)33(30,31)27-11-5-6-12-27/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H,25,26,29).
What are the key properties of 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide?
5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-methylphenyl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 55624760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).