1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea

C22H25N3O2S — CID 118373378

IUPAC1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea
SMILESO=C(NCCC1CCCCC1)Nc1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C22H25N3O2S/c26-21-17-8-4-5-9-19(17)28-20-11-10-16(14-18(20)25-21)24-22(27)23-13-12-15-6-2-1-3-7-15/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,25,26)(H2,23,24,27)
InChIKeyAIORFEHPDBABPK-UHFFFAOYSA-N
MW395.53 g/mol
LogP5.50
Rot. Bonds4

About 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea

1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea (PubChem CID 118373378) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea.

Molecular Properties

Compound Name1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea
PubChem CID118373378
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea
SMILESO=C(NCCC1CCCCC1)Nc1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C22H25N3O2S/c26-21-17-8-4-5-9-19(17)28-20-11-10-16(14-18(20)25-21)24-22(27)23-13-12-15-6-2-1-3-7-15/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,25,26)(H2,23,24,27)
InChIKeyAIORFEHPDBABPK-UHFFFAOYSA-N
XLogP5.50
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.53
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea 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

N-(2-cyclohexylethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373380
3-cyclohexyl-N-(6-oxo-5H-benzo[b][1,4]benzothiazepin-8-yl)propanamide
CID 118373527
3-(5-cyclohexyl-2-oxopentyl)-5H-benzo[b][1,4]benzothiazepin-6-one
CID 160999413
N-cyclohexyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4577044
1-(2-cyclopentylethyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893386
3-(2-cyclohexylethylcarbamoyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-9-carboxylic acid;3-N-(2-cyclohexylethyl)-9-N,9-N-dimethyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3,9-dicarboxamide;methane;N-methylmethanamine;hydrochloride
CID 161290050
1-(2-cyclohexylethyl)-3-(2-hydroxyphenyl)urea
CID 108888519
1-[3-(aminomethyl)phenyl]-3-(2-cyclohexylethyl)urea
CID 60916116
6-oxo-N-[[(2R)-pyrrolidin-2-yl]methyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 56639533
1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
CID 58872223
N-cyclohexyl-N-[(4-fluorophenyl)methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20885141
1-(3-cyclohexylpropyl)-3-phenylurea
CID 19835717

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea?
The IUPAC name of 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea (CID 118373378) is 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea.
What is the SMILES notation for 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea?
The canonical SMILES for 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea is O=C(NCCC1CCCCC1)Nc1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea?
The InChIKey is AIORFEHPDBABPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-21-17-8-4-5-9-19(17)28-20-11-10-16(14-18(20)25-21)24-22(27)23-13-12-15-6-2-1-3-7-15/h4-5,8-11,14-15H,1-3,6-7,12-13H2,(H,25,26)(H2,23,24,27).
What are the key properties of 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea?
1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea has a molecular weight of 395.53 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea is sourced from PubChem (CID 118373378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).