3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide

C23H27N3O5S2 — CID 53081215

IUPAC3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCn1c(=O)sc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C23H27N3O5S2/c1-31-20-9-5-4-8-18(20)24-22(27)12-15-26-19-11-10-17(16-21(19)32-23(26)28)33(29,30)25-13-6-2-3-7-14-25/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3,(H,24,27)
InChIKeyKKUIRLXJRMYQRO-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.67
Rot. Bonds7

About 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide

3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide (PubChem CID 53081215) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide
PubChem CID53081215
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCn1c(=O)sc2cc(S(=O)(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C23H27N3O5S2/c1-31-20-9-5-4-8-18(20)24-22(27)12-15-26-19-11-10-17(16-21(19)32-23(26)28)33(29,30)25-13-6-2-3-7-14-25/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3,(H,24,27)
InChIKeyKKUIRLXJRMYQRO-UHFFFAOYSA-N
XLogP3.67
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide
CID 53081184
N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
CID 53081166
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide
CID 53081192
N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
CID 53081171
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964
N-(2-methoxyphenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083951
3-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 24636057
1-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 53106245
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
6-(azepan-1-ylsulfonyl)-3-benzyl-1,3-benzothiazol-2-one
CID 100740114
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-(2-oxo-3-propylbenzimidazol-1-yl)acetamide
CID 27287862
N-(3-methoxyphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106319

Frequently Asked Questions

What is the IUPAC name of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide (CID 53081215) is 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCn1c(=O)sc2cc(S(=O)(=O)N3CCCCCC3)ccc21.
What is the InChIKey of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide?
The InChIKey is KKUIRLXJRMYQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-31-20-9-5-4-8-18(20)24-22(27)12-15-26-19-11-10-17(16-21(19)32-23(26)28)33(29,30)25-13-6-2-3-7-14-25/h4-5,8-11,16H,2-3,6-7,12-15H2,1H3,(H,24,27).
What are the key properties of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide?
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide has a molecular weight of 489.62 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 53081215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).