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

C21H23N3O5S — CID 16945883

IUPAC2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)NCC1CCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O5S/c25-19(12-6-7-15-16(9-12)29-11-28-15)24-21-23-18-14(4-1-5-17(18)30-21)20(26)22-10-13-3-2-8-27-13/h6-7,9,13-14H,1-5,8,10-11H2,(H,22,26)(H,23,24,25)
InChIKeyCJQLINDQZHBEMD-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.84
Rot. Bonds5

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

2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 16945883) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID16945883
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2C(=O)NCC1CCCO1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23N3O5S/c25-19(12-6-7-15-16(9-12)29-11-28-15)24-21-23-18-14(4-1-5-17(18)30-21)20(26)22-10-13-3-2-8-27-13/h6-7,9,13-14H,1-5,8,10-11H2,(H,22,26)(H,23,24,25)
InChIKeyCJQLINDQZHBEMD-UHFFFAOYSA-N
XLogP2.84
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxole-5-carbonylamino)-N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945873
(4S)-2-[(4-methoxybenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40934759
(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-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945870
(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-(2,6-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
(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-[2-(2-methoxyphenyl)ethyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 40936002
(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-(4-ethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
CID 16945913
(4R)-2-(1,3-benzodioxole-5-carbonylamino)-N-(2-methoxyethyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-4-carboxamide
CID 40946298

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 16945883) is 2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is O=C(Nc1nc2c(s1)CCCC2C(=O)NCC1CCCO1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is CJQLINDQZHBEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c25-19(12-6-7-15-16(9-12)29-11-28-15)24-21-23-18-14(4-1-5-17(18)30-21)20(26)22-10-13-3-2-8-27-13/h6-7,9,13-14H,1-5,8,10-11H2,(H,22,26)(H,23,24,25).
What are the key properties of 2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-(1,3-benzodioxole-5-carbonylamino)-N-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 2.84, 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-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 16945883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).