N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide

C22H22N4OS2 — CID 30868484

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCSc1cccc(C(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C22H22N4OS2/c1-15-12-16(2)20-19(13-15)29-22(24-20)26(11-10-25-9-5-8-23-25)21(27)17-6-4-7-18(14-17)28-3/h4-9,12-14H,10-11H2,1-3H3
InChIKeyKXLZZECZBABINE-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.18
Rot. Bonds6

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide (PubChem CID 30868484) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
PubChem CID30868484
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide
SMILESCSc1cccc(C(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)c1
InChIInChI=1S/C22H22N4OS2/c1-15-12-16(2)20-19(13-15)29-22(24-20)26(11-10-25-9-5-8-23-25)21(27)17-6-4-7-18(14-17)28-3/h4-9,12-14H,10-11H2,1-3H3
InChIKeyKXLZZECZBABINE-UHFFFAOYSA-N
XLogP5.18
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide (CID 30868484) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide is CSc1cccc(C(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
The InChIKey is KXLZZECZBABINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c1-15-12-16(2)20-19(13-15)29-22(24-20)26(11-10-25-9-5-8-23-25)21(27)17-6-4-7-18(14-17)28-3/h4-9,12-14H,10-11H2,1-3H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide has a molecular weight of 422.58 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methylsulfanyl-N-(2-pyrazol-1-ylethyl)benzamide is sourced from PubChem (CID 30868484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).