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

C22H22N4OS2 — CID 30460364

IUPACN-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
SMILESCc1ccc(SCCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H22N4OS2/c1-17-7-9-18(10-8-17)28-16-11-21(27)26(15-14-25-13-4-12-23-25)22-24-19-5-2-3-6-20(19)29-22/h2-10,12-13H,11,14-16H2,1H3
InChIKeyRIXBJIPDFJOURE-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.02
Rot. Bonds8

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

N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide (PubChem CID 30460364) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
PubChem CID30460364
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
SMILESCc1ccc(SCCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C22H22N4OS2/c1-17-7-9-18(10-8-17)28-16-11-21(27)26(15-14-25-13-4-12-23-25)22-24-19-5-2-3-6-20(19)29-22/h2-10,12-13H,11,14-16H2,1H3
InChIKeyRIXBJIPDFJOURE-UHFFFAOYSA-N
XLogP5.02
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460361
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462605
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460366
2-[1,3-benzothiazol-2-yl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]ethyl-diethylazanium
CID 7576992
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 7577002
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462329
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
N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide;hydrochloride
CID 44927575
N-(1,3-benzothiazol-2-yl)-2-ethyl-N-(2-pyrazol-1-ylethyl)pyrazole-3-carboxamide
CID 30460154
3-[1,3-benzothiazol-2-yl-[2-(4-methylphenyl)sulfanylacetyl]amino]propyl-dimethylazanium
CID 7576999

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide (CID 30460364) is N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide is Cc1ccc(SCCC(=O)N(CCn2cccn2)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide?
The InChIKey is RIXBJIPDFJOURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-17-7-9-18(10-8-17)28-16-11-21(27)26(15-14-25-13-4-12-23-25)22-24-19-5-2-3-6-20(19)29-22/h2-10,12-13H,11,14-16H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide?
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide has a molecular weight of 422.58 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide is sourced from PubChem (CID 30460364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).