2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C24H23N3O4S — CID 16945913

IUPAC2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCc1ccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C24H23N3O4S/c1-2-14-6-9-16(10-7-14)25-23(29)17-4-3-5-20-21(17)26-24(32-20)27-22(28)15-8-11-18-19(12-15)31-13-30-18/h6-12,17H,2-5,13H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyGJNIIRZVUBAKAJ-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.75
Rot. Bonds5

About 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945913) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945913
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCCc1ccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C24H23N3O4S/c1-2-14-6-9-16(10-7-14)25-23(29)17-4-3-5-20-21(17)26-24(32-20)27-22(28)15-8-11-18-19(12-15)31-13-30-18/h6-12,17H,2-5,13H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyGJNIIRZVUBAKAJ-UHFFFAOYSA-N
XLogP4.75
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936050
N-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945786
2-(1,3-benzodioxole-5-carbonylamino)-N-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945870
2-(1,3-benzodioxole-5-carbonylamino)-N-(2,6-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945942
2-(1,3-benzodioxole-5-carbonylamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945873
2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945888
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945923
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936000
(4S)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(cyclohexen-1-yl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40935950
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2S)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936010
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936011
2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945883

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945913) is 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is CCc1ccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1.
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is GJNIIRZVUBAKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-2-14-6-9-16(10-7-14)25-23(29)17-4-3-5-20-21(17)26-24(32-20)27-22(28)15-8-11-18-19(12-15)31-13-30-18/h6-12,17H,2-5,13H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).