N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

C22H17N5O3S — CID 27378367

IUPACN-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C22H17N5O3S/c1-13-11-18(27(25-13)22-23-16-7-2-3-8-17(16)31-22)24-21(30)14-5-4-6-15(12-14)26-19(28)9-10-20(26)29/h2-8,11-12H,9-10H2,1H3,(H,24,30)
InChIKeyPGZJNFCGCCQYRY-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.70
Rot. Bonds4

About N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide

N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 27378367) has the molecular formula C22H17N5O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID27378367
Molecular FormulaC22H17N5O3S
Molecular Weight431.48 g/mol
Exact Mass431.11
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESCc1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)n(-c2nc3ccccc3s2)n1
InChIInChI=1S/C22H17N5O3S/c1-13-11-18(27(25-13)22-23-16-7-2-3-8-17(16)31-22)24-21(30)14-5-4-6-15(12-14)26-19(28)9-10-20(26)29/h2-8,11-12H,9-10H2,1H3,(H,24,30)
InChIKeyPGZJNFCGCCQYRY-UHFFFAOYSA-N
XLogP3.70
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-chlorobenzamide
CID 2381036
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 23933844
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-4-(dimethylsulfamoyl)benzamide
CID 27378391
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-5-bromothiophene-2-carboxamide
CID 27378363
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-methoxybenzamide
CID 2333943
N-(1,3-benzothiazol-2-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 38283803
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 18084540
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2-phenylimidazo[1,2-a]pyridine-7-carboxamide
CID 108810627
N-[2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-2,3-dimethylquinoxaline-6-carboxamide
CID 108755100
N-[3-(1,3-benzothiazol-2-yl)-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridin-2-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 3605288
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-methylbenzamide
CID 39965479
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 5215287

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 27378367) is N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is Cc1cc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)n(-c2nc3ccccc3s2)n1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is PGZJNFCGCCQYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O3S/c1-13-11-18(27(25-13)22-23-16-7-2-3-8-17(16)31-22)24-21(30)14-5-4-6-15(12-14)26-19(28)9-10-20(26)29/h2-8,11-12H,9-10H2,1H3,(H,24,30).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 431.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-yl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 27378367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).