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

C23H21N3O5S — CID 16945923

IUPAC2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1cccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)c1
InChIInChI=1S/C23H21N3O5S/c1-29-15-5-2-4-14(11-15)24-22(28)16-6-3-7-19-20(16)25-23(32-19)26-21(27)13-8-9-17-18(10-13)31-12-30-17/h2,4-5,8-11,16H,3,6-7,12H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyZHNMRCPSTCACLT-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.19
Rot. Bonds5

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

2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945923) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945923
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESCOc1cccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)c1
InChIInChI=1S/C23H21N3O5S/c1-29-15-5-2-4-14(11-15)24-22(28)16-6-3-7-19-20(16)25-23(32-19)26-21(27)13-8-9-17-18(10-13)31-12-30-17/h2,4-5,8-11,16H,3,6-7,12H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyZHNMRCPSTCACLT-UHFFFAOYSA-N
XLogP4.19
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945762
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936050
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-[(4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945888
N-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945786
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16948070
2-(1,3-benzodioxole-5-carbonylamino)-N-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945913
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-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936002
N-(5-acetamido-2-methoxyphenyl)-2-(1,3-benzodioxole-5-carbonylamino)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947807
2-(1,3-benzodioxole-5-carbonylamino)-N-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 16947694
N-(3,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945620

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945923) is 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is COc1cccc(NC(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)c1.
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is ZHNMRCPSTCACLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-29-15-5-2-4-14(11-15)24-22(28)16-6-3-7-19-20(16)25-23(32-19)26-21(27)13-8-9-17-18(10-13)31-12-30-17/h2,4-5,8-11,16H,3,6-7,12H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-(1,3-benzodioxole-5-carbonylamino)-N-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 4.19, 5 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-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).