N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide

C24H26N4OS — CID 30462356

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1cc(C)c2nc(N(CCn3cccn3)C(=O)Cc3ccc(C)c(C)c3)sc2c1
InChIInChI=1S/C24H26N4OS/c1-16-12-19(4)23-21(13-16)30-24(26-23)28(11-10-27-9-5-8-25-27)22(29)15-20-7-6-17(2)18(3)14-20/h5-9,12-14H,10-11,15H2,1-4H3
InChIKeyTWTCBSSIMUOGDF-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.00
Rot. Bonds6

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

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 30462356) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID30462356
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
SMILESCc1cc(C)c2nc(N(CCn3cccn3)C(=O)Cc3ccc(C)c(C)c3)sc2c1
InChIInChI=1S/C24H26N4OS/c1-16-12-19(4)23-21(13-16)30-24(26-23)28(11-10-27-9-5-8-25-27)22(29)15-20-7-6-17(2)18(3)14-20/h5-9,12-14H,10-11,15H2,1-4H3
InChIKeyTWTCBSSIMUOGDF-UHFFFAOYSA-N
XLogP5.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462340
N-(4-chloro-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460934
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)-N-(2-pyrazol-1-ylethyl)naphthalene-1-carboxamide
CID 30462105
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
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-phenoxy-N-(2-pyrazol-1-ylethyl)benzamide
CID 30462246
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide
CID 30462319
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)-4-(4-methoxyphenyl)sulfonyl-N-(2-pyrazol-1-ylethyl)butanamide
CID 30462325
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30461770

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide (CID 30462356) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)Cc3ccc(C)c(C)c3)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is TWTCBSSIMUOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16-12-19(4)23-21(13-16)30-24(26-23)28(11-10-27-9-5-8-25-27)22(29)15-20-7-6-17(2)18(3)14-20/h5-9,12-14H,10-11,15H2,1-4H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 418.57 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(3,4-dimethylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 30462356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).