3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

C23H26N2O2S — CID 17408841

IUPAC3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H26N2O2S/c1-27-18-12-10-17(11-13-18)20-8-3-2-6-16-25(20)23(26)15-14-22-24-19-7-4-5-9-21(19)28-22/h4-5,7,9-13,20H,2-3,6,8,14-16H2,1H3
InChIKeyNQTQNRDNOUDGDN-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.38
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (PubChem CID 17408841) has the molecular formula C23H26N2O2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
PubChem CID17408841
Molecular FormulaC23H26N2O2S
Molecular Weight394.54 g/mol
Exact Mass394.17
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCc2nc3ccccc3s2)cc1
InChIInChI=1S/C23H26N2O2S/c1-27-18-12-10-17(11-13-18)20-8-3-2-6-16-25(20)23(26)15-14-22-24-19-7-4-5-9-21(19)28-22/h4-5,7,9-13,20H,2-3,6,8,14-16H2,1H3
InChIKeyNQTQNRDNOUDGDN-UHFFFAOYSA-N
XLogP5.38
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzothiazol-2-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 18147700
3-(1,3-benzothiazol-2-yl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propan-1-one
CID 41144976
3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
(2S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 53211320
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 41327154
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
2-(2-ethylbenzimidazol-1-yl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]ethanone
CID 40713288
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (CID 17408841) is 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is COc1ccc(C2CCCCCN2C(=O)CCc2nc3ccccc3s2)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The InChIKey is NQTQNRDNOUDGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2S/c1-27-18-12-10-17(11-13-18)20-8-3-2-6-16-25(20)23(26)15-14-22-24-19-7-4-5-9-21(19)28-22/h4-5,7,9-13,20H,2-3,6,8,14-16H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one has a molecular weight of 394.54 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 17408841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).