N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide

C25H28N4O3S2 — CID 30462319

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C25H28N4O3S2/c1-18-7-9-21(10-8-18)34(31,32)15-4-6-23(30)29(14-13-28-12-5-11-26-28)25-27-24-20(3)16-19(2)17-22(24)33-25/h5,7-12,16-17H,4,6,13-15H2,1-3H3
InChIKeyAWIVFGVYNWLJFR-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.71
Rot. Bonds9

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide (PubChem CID 30462319) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide
PubChem CID30462319
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1
InChIInChI=1S/C25H28N4O3S2/c1-18-7-9-21(10-8-18)34(31,32)15-4-6-23(30)29(14-13-28-12-5-11-26-28)25-27-24-20(3)16-19(2)17-22(24)33-25/h5,7-12,16-17H,4,6,13-15H2,1-3H3
InChIKeyAWIVFGVYNWLJFR-UHFFFAOYSA-N
XLogP4.71
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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)-3-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460366
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-phenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462260
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462356
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462329
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462170
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462340
4-(benzenesulfonyl)-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 41319134
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide
CID 30462105
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)butanamide
CID 41319517
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462070
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 30868478

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide (CID 30462319) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide is Cc1ccc(S(=O)(=O)CCCC(=O)N(CCn2cccn2)c2nc3c(C)cc(C)cc3s2)cc1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide?
The InChIKey is AWIVFGVYNWLJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-18-7-9-21(10-8-18)34(31,32)15-4-6-23(30)29(14-13-28-12-5-11-26-28)25-27-24-20(3)16-19(2)17-22(24)33-25/h5,7-12,16-17H,4,6,13-15H2,1-3H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide has a molecular weight of 496.66 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide is sourced from PubChem (CID 30462319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).