2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C24H23N3O5S — CID 16945888

IUPAC2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C24H23N3O5S/c1-30-16-8-5-14(6-9-16)12-25-23(29)17-3-2-4-20-21(17)26-24(33-20)27-22(28)15-7-10-18-19(11-15)32-13-31-18/h5-11,17H,2-4,12-13H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyOVYJZUDVSKWQIQ-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.87
Rot. Bonds6

About 2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945888) has the molecular formula C24H23N3O5S and a molecular weight of 465.53 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945888
Molecular FormulaC24H23N3O5S
Molecular Weight465.53 g/mol
Exact Mass465.14
IUPAC Name2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1
InChIInChI=1S/C24H23N3O5S/c1-30-16-8-5-14(6-9-16)12-25-23(29)17-3-2-4-20-21(17)26-24(33-20)27-22(28)15-7-10-18-19(11-15)32-13-31-18/h5-11,17H,2-4,12-13H2,1H3,(H,25,29)(H,26,27,28)
InChIKeyOVYJZUDVSKWQIQ-UHFFFAOYSA-N
XLogP3.87
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945568
N-benzyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945565
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-(furan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40935995
2-(1,3-benzodioxole-5-carbonylamino)-N-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947694
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936002
2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945913
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936000
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-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945870
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946298
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-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945888) is 2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1ccc(CNC(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)cc1.
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is OVYJZUDVSKWQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5S/c1-30-16-8-5-14(6-9-16)12-25-23(29)17-3-2-4-20-21(17)26-24(33-20)27-22(28)15-7-10-18-19(11-15)32-13-31-18/h5-11,17H,2-4,12-13H2,1H3,(H,25,29)(H,26,27,28).
What are the key properties of 2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxole-5-carbonylamino)-N-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).