N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H22N4O3S — CID 30868478

IUPACN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C23H22N4O3S/c1-15-12-16(2)21-20(13-15)31-23(25-21)27(9-8-26-7-3-6-24-26)22(28)17-4-5-18-19(14-17)30-11-10-29-18/h3-7,12-14H,8-11H2,1-2H3
InChIKeyUHAWIMKMJFJIBP-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.23
Rot. Bonds5

About N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 30868478) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID30868478
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC NameN-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
InChIInChI=1S/C23H22N4O3S/c1-15-12-16(2)21-20(13-15)31-23(25-21)27(9-8-26-7-3-6-24-26)22(28)17-4-5-18-19(14-17)30-11-10-29-18/h3-7,12-14H,8-11H2,1-2H3
InChIKeyUHAWIMKMJFJIBP-UHFFFAOYSA-N
XLogP4.23
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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)-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)naphthalene-1-carboxamide
CID 30462105
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)-2-(4-methylsulfanylphenyl)-N-(2-pyrazol-1-ylethyl)acetamide
CID 30462340
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)-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
4-acetyl-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29138346
N-[2-(dimethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7507264
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 30461626

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 30868478) is N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3ccc4c(c3)OCCO4)sc2c1.
What is the InChIKey of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is UHAWIMKMJFJIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-15-12-16(2)21-20(13-15)31-23(25-21)27(9-8-26-7-3-6-24-26)22(28)17-4-5-18-19(14-17)30-11-10-29-18/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 4.23, 5 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)-N-(2-pyrazol-1-ylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 30868478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).