1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea

C18H19N3O2S — CID 4050278

IUPAC1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C18H19N3O2S/c1-3-10-19-18(23)20-12-8-9-16-14(11-12)21(2)17(22)13-6-4-5-7-15(13)24-16/h4-9,11H,3,10H2,1-2H3,(H2,19,20,23)
InChIKeyVKOORRUUKPENHX-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.96
Rot. Bonds3

About 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea

1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea (PubChem CID 4050278) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea.

Molecular Properties

Compound Name1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
PubChem CID4050278
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea
SMILESCCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2
InChIInChI=1S/C18H19N3O2S/c1-3-10-19-18(23)20-12-8-9-16-14(11-12)21(2)17(22)13-6-4-5-7-15(13)24-16/h4-9,11H,3,10H2,1-2H3,(H2,19,20,23)
InChIKeyVKOORRUUKPENHX-UHFFFAOYSA-N
XLogP3.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Propylbenzo[b][1,4]benzothiazepin-6-one
CID 453911
1-(5-Ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-methyl-3-nitrophenyl)urea
CID 16031499
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-hydroxy-6-(6-oxobenzo[b][1,4]benzothiazepin-5-yl)hexanamide
CID 11849153
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
CID 57383398
N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383399
N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383406
N-benzyl-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383416
5-ethyl-6,11-dioxo-N-phenylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383426
N-(10-Methyl-11-oxo-10,11-dihydrodibenzo[B,F][1,4]thiazepin-8-YL)-1-pyrrolidinecarboxamide
CID 3236612
N-(3-acetylphenyl)-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea
CID 3243309
N-[3-(dipropylamino)propyl]-10-ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 3244309

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea?
The IUPAC name of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea (CID 4050278) is 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea.
What is the SMILES notation for 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea?
The canonical SMILES for 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea is CCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2.
What is the InChIKey of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea?
The InChIKey is VKOORRUUKPENHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-3-10-19-18(23)20-12-8-9-16-14(11-12)21(2)17(22)13-6-4-5-7-15(13)24-16/h4-9,11H,3,10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea?
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea has a molecular weight of 341.44 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-propylurea is sourced from PubChem (CID 4050278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).