3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide

C23H27N3O5S2 — CID 53081184

IUPAC3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIInChI=1S/C23H27N3O5S2/c1-31-18-8-6-17(7-9-18)24-22(27)12-15-26-20-11-10-19(16-21(20)32-23(26)28)33(29,30)25-13-4-2-3-5-14-25/h6-11,16H,2-5,12-15H2,1H3,(H,24,27)
InChIKeyHAALQCXIJDUAIL-UHFFFAOYSA-N
MW489.62 g/mol
LogP3.67
Rot. Bonds7

About 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide

3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 53081184) 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-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID53081184
Molecular FormulaC23H27N3O5S2
Molecular Weight489.62 g/mol
Exact Mass489.14
IUPAC Name3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIInChI=1S/C23H27N3O5S2/c1-31-18-8-6-17(7-9-18)24-22(27)12-15-26-20-11-10-19(16-21(20)32-23(26)28)33(29,30)25-13-4-2-3-5-14-25/h6-11,16H,2-5,12-15H2,1H3,(H,24,27)
InChIKeyHAALQCXIJDUAIL-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-ethylphenyl)propanamide
CID 53081192
N-(4-ethylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
CID 53081171
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide
CID 53081215
N-(4-methoxyphenyl)-3-(2-oxo-5-piperidin-1-ylsulfonyl-3H-benzimidazol-1-yl)propanamide
CID 50794334
N-(4-methoxyphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106320
N-(4-chloro-2-methylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)propanamide
CID 53081166
N-(4-acetylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-3-yl)acetamide
CID 53080560
N-(4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260097
N-(4-methoxyphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767797
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964
N-(4-methoxyphenyl)-2-[(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23959548
N-(4-methoxyphenyl)-2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylacetamide
CID 24816757

Frequently Asked Questions

What is the IUPAC name of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide (CID 53081184) is 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1.
What is the InChIKey of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is HAALQCXIJDUAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-31-18-8-6-17(7-9-18)24-22(27)12-15-26-20-11-10-19(16-21(20)32-23(26)28)33(29,30)25-13-4-2-3-5-14-25/h6-11,16H,2-5,12-15H2,1H3,(H,24,27).
What are the key properties of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-methoxyphenyl)propanamide?
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-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-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 53081184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).