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

C24H29N3O4S2 — CID 53081192

IUPAC3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIInChI=1S/C24H29N3O4S2/c1-2-18-7-9-19(10-8-18)25-23(28)13-16-27-21-12-11-20(17-22(21)32-24(27)29)33(30,31)26-14-5-3-4-6-15-26/h7-12,17H,2-6,13-16H2,1H3,(H,25,28)
InChIKeyUVCJOPLUKHLRQV-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.22
Rot. Bonds7

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

3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide (PubChem CID 53081192) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide
PubChem CID53081192
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC Name3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCn2c(=O)sc3cc(S(=O)(=O)N4CCCCCC4)ccc32)cc1
InChIInChI=1S/C24H29N3O4S2/c1-2-18-7-9-19(10-8-18)25-23(28)13-16-27-21-12-11-20(17-22(21)32-24(27)29)33(30,31)26-14-5-3-4-6-15-26/h7-12,17H,2-6,13-16H2,1H3,(H,25,28)
InChIKeyUVCJOPLUKHLRQV-UHFFFAOYSA-N
XLogP4.22
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-methoxyphenyl)propanamide
CID 53081184
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(2-methoxyphenyl)propanamide
CID 53081215
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-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 24509479
N-(4-ethylphenyl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077608
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964
N-(4-methoxyphenyl)-1-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53106320
N-(4-ethylphenyl)-2-(2-oxo-5-piperidin-1-ylsulfonyl-1-pyridinyl)acetamide
CID 53170608
N-(4-tert-butylphenyl)-3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanamide
CID 16567882

Frequently Asked Questions

What is the IUPAC name of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide?
The IUPAC name of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide (CID 53081192) is 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide is CCc1ccc(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-ethylphenyl)propanamide?
The InChIKey is UVCJOPLUKHLRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-2-18-7-9-19(10-8-18)25-23(28)13-16-27-21-12-11-20(17-22(21)32-24(27)29)33(30,31)26-14-5-3-4-6-15-26/h7-12,17H,2-6,13-16H2,1H3,(H,25,28).
What are the key properties of 3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide?
3-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzothiazol-3-yl]-N-(4-ethylphenyl)propanamide has a molecular weight of 487.65 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-ethylphenyl)propanamide is sourced from PubChem (CID 53081192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).