N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

C21H22N6O3S2 — CID 177323335

IUPACN-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)NCc2cccc3scnc23)n1C
InChIInChI=1S/C21H22N6O3S2/c1-13-19(32(29,30)27-7-6-16-15(11-27)10-24-25-16)8-17(26(13)2)21(28)22-9-14-4-3-5-18-20(14)23-12-31-18/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyIRKNHOVHMLVYHI-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.34
Rot. Bonds5

About N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide

N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide (PubChem CID 177323335) has the molecular formula C21H22N6O3S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
PubChem CID177323335
Molecular FormulaC21H22N6O3S2
Molecular Weight470.58 g/mol
Exact Mass470.12
IUPAC NameN-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
SMILESCc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)NCc2cccc3scnc23)n1C
InChIInChI=1S/C21H22N6O3S2/c1-13-19(32(29,30)27-7-6-16-15(11-27)10-24-25-16)8-17(26(13)2)21(28)22-9-14-4-3-5-18-20(14)23-12-31-18/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,22,28)(H,24,25)
InChIKeyIRKNHOVHMLVYHI-UHFFFAOYSA-N
XLogP2.34
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(6-fluoro-1-methylindazol-7-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 176730634
1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxylic acid
CID 177323711
N-[(8-amino-6-fluoroquinoxalin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323370
5-(fluoromethyl)-1-methyl-N-[(2-methylquinazolin-5-yl)methyl]-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323324
N-[(6-fluoroquinazolin-5-yl)methyl]-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide
CID 177323414
N-[(2-amino-3-methyl-4-pyridinyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxamide
CID 177323589
1,5-dimethyl-4-[[(7R)-7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl]sulfonyl]-N-(quinazolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323568
N-[(2-methoxyphenyl)methyl]-1,5-dimethyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 53068896
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 53069044
ethyl 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)-1,5-dimethylpyrrole-2-carboxylate
CID 177323162
4-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]sulfonyl-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323320
4-[[(8S)-8-hydroxy-5-azaspiro[2.5]octan-5-yl]sulfonyl]-1,5-dimethyl-N-(quinolin-5-ylmethyl)pyrrole-2-carboxamide
CID 177323247

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide (CID 177323335) is N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide is Cc1c(S(=O)(=O)N2CCc3[nH]ncc3C2)cc(C(=O)NCc2cccc3scnc23)n1C.
What is the InChIKey of N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
The InChIKey is IRKNHOVHMLVYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S2/c1-13-19(32(29,30)27-7-6-16-15(11-27)10-24-25-16)8-17(26(13)2)21(28)22-9-14-4-3-5-18-20(14)23-12-31-18/h3-5,8,10,12H,6-7,9,11H2,1-2H3,(H,22,28)(H,24,25).
What are the key properties of N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide?
N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-4-ylmethyl)-1,5-dimethyl-4-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-ylsulfonyl)pyrrole-2-carboxamide is sourced from PubChem (CID 177323335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).