N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide

C22H22N4O3S2 — CID 30460366

IUPACN-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H22N4O3S2/c1-17-7-9-18(10-8-17)31(28,29)16-11-21(27)26(15-14-25-13-4-12-23-25)22-24-19-5-2-3-6-20(19)30-22/h2-10,12-13H,11,14-16H2,1H3
InChIKeyZWLZQFZDIXQPKO-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.70
Rot. Bonds8

About N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide

N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide (PubChem CID 30460366) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide
PubChem CID30460366
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide
SMILESCc1ccc(S(=O)(=O)CCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H22N4O3S2/c1-17-7-9-18(10-8-17)31(28,29)16-11-21(27)26(15-14-25-13-4-12-23-25)22-24-19-5-2-3-6-20(19)30-22/h2-10,12-13H,11,14-16H2,1H3
InChIKeyZWLZQFZDIXQPKO-UHFFFAOYSA-N
XLogP3.70
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460364
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41027156
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460361
N-(1,3-benzothiazol-2-yl)-4-ethylsulfonyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30868363
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide
CID 30462319
N-(1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)piperidine-4-carboxamide
CID 30460462
N-(1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460175
N-(1,3-benzothiazol-2-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460060
N-(1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2-thiophen-2-ylacetamide
CID 30868332
3-(benzenesulfonyl)-N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)propanamide
CID 18583022
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide
CID 30462325
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 43985934

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide (CID 30460366) is N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide is Cc1ccc(S(=O)(=O)CCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide?
The InChIKey is ZWLZQFZDIXQPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-17-7-9-18(10-8-17)31(28,29)16-11-21(27)26(15-14-25-13-4-12-23-25)22-24-19-5-2-3-6-20(19)30-22/h2-10,12-13H,11,14-16H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide has a molecular weight of 454.58 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide is sourced from PubChem (CID 30460366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).