1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea

C23H27N3OS — CID 58872223

IUPAC1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIInChI=1S/C23H27N3OS/c1-2-14-24-23(27)25-17-12-13-21-19(15-17)26-22(16-8-4-3-5-9-16)18-10-6-7-11-20(18)28-21/h6-7,10-13,15-16H,2-5,8-9,14H2,1H3,(H2,24,25,27)
InChIKeyGDTMQVCJKORGBY-UHFFFAOYSA-N
MW393.56 g/mol
LogP6.38
Rot. Bonds4

About 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea

1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea (PubChem CID 58872223) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea.

Molecular Properties

Compound Name1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
PubChem CID58872223
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIInChI=1S/C23H27N3OS/c1-2-14-24-23(27)25-17-12-13-21-19(15-17)26-22(16-8-4-3-5-9-16)18-10-6-7-11-20(18)28-21/h6-7,10-13,15-16H,2-5,8-9,14H2,1H3,(H2,24,25,27)
InChIKeyGDTMQVCJKORGBY-UHFFFAOYSA-N
XLogP6.38
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclohexylethyl)-3-(6-oxo-5H-benzo[b][1,4]benzothiazepin-3-yl)urea
CID 118373378
6-(2-methoxyphenyl)-N-propylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 58872124
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea
CID 4050280
N-cyclopentyl-6-pyridin-2-ylbenzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145482621
1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 71604381
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
2-cyclopentylpyridine;N-(propylcarbamoyl)acetamide
CID 162275325
1-[2-(4-chlorophenyl)ethyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 22511576
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
1-(4-cyclohexylphenyl)-3-(2-phenylethyl)urea;formic acid
CID 143736806
4-(cyclohexylcarbamoylamino)-N-propylbenzamide
CID 17180771

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea?
The IUPAC name of 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea (CID 58872223) is 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea.
What is the SMILES notation for 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea?
The canonical SMILES for 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea is CCCNC(=O)Nc1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2.
What is the InChIKey of 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea?
The InChIKey is GDTMQVCJKORGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-2-14-24-23(27)25-17-12-13-21-19(15-17)26-22(16-8-4-3-5-9-16)18-10-6-7-11-20(18)28-21/h6-7,10-13,15-16H,2-5,8-9,14H2,1H3,(H2,24,25,27).
What are the key properties of 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea?
1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea has a molecular weight of 393.56 g/mol, XLogP of 6.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclohexylbenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea is sourced from PubChem (CID 58872223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).