N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide

C24H23N3O4S — CID 52941700

IUPACN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O4S/c1-31-20-14-12-18(13-15-20)24(28)25-16-7-17-27(19-8-3-2-4-9-19)23-21-10-5-6-11-22(21)32(29,30)26-23/h2-6,8-15H,7,16-17H2,1H3,(H,25,28)
InChIKeyOSQGNNWFZLIJSJ-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.47
Rot. Bonds7

About N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide (PubChem CID 52941700) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide
PubChem CID52941700
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O4S/c1-31-20-14-12-18(13-15-20)24(28)25-16-7-17-27(19-8-3-2-4-9-19)23-21-10-5-6-11-22(21)32(29,30)26-23/h2-6,8-15H,7,16-17H2,1H3,(H,25,28)
InChIKeyOSQGNNWFZLIJSJ-UHFFFAOYSA-N
XLogP3.47
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)-2-fluoroanilino)propyl]-4-fluorobenzamide
CID 50908900
4-methoxy-N-(4-methoxybutyl)benzamide
CID 110417955
4-methoxy-N-[4-oxo-4-(N-propan-2-ylanilino)butyl]benzamide
CID 55920471
4-methoxy-N-[3-(methylamino)propyl]-N-phenylbenzamide
CID 14872044
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
CID 27746721
N-[2-[(4-methoxybenzoyl)amino]ethyl]-2-(N-methylanilino)benzamide
CID 55880097
[(2S)-1-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-3-(4-methoxyphenoxy)propan-2-yl] 4-methoxybenzoate
CID 1253595
4-methoxy-N-pentylbenzamide
CID 3113360
N-[4-(4-chlorophenoxy)butyl]-4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]benzamide
CID 31676926
4-methoxy-N-nonylbenzamide
CID 3557385
N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
N-hexyl-4-methoxy(11C)benzamide
CID 177422178

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide?
The IUPAC name of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide (CID 52941700) is N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCCN(C2=NS(=O)(=O)c3ccccc32)c2ccccc2)cc1.
What is the InChIKey of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide?
The InChIKey is OSQGNNWFZLIJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-31-20-14-12-18(13-15-20)24(28)25-16-7-17-27(19-8-3-2-4-9-19)23-21-10-5-6-11-22(21)32(29,30)26-23/h2-6,8-15H,7,16-17H2,1H3,(H,25,28).
What are the key properties of N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide?
N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide has a molecular weight of 449.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-(1,1-dioxo-1,2-benzothiazol-3-yl)anilino)propyl]-4-methoxybenzamide is sourced from PubChem (CID 52941700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).