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

C29H25N3O3S — CID 22511663

IUPAC1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)c1
InChIInChI=1S/C29H25N3O3S/c1-35-23-11-7-10-21(16-23)18-30-29(34)31-22-14-15-27-25(17-22)32(19-20-8-3-2-4-9-20)28(33)24-12-5-6-13-26(24)36-27/h2-17H,18-19H2,1H3,(H2,30,31,34)
InChIKeyOOFHPDDBIJUVER-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.33
Rot. Bonds6

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

1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea (PubChem CID 22511663) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
PubChem CID22511663
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC Name1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea
SMILESCOc1cccc(CNC(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)c1
InChIInChI=1S/C29H25N3O3S/c1-35-23-11-7-10-21(16-23)18-30-29(34)31-22-14-15-27-25(17-22)32(19-20-8-3-2-4-9-20)28(33)24-12-5-6-13-26(24)36-27/h2-17H,18-19H2,1H3,(H2,30,31,34)
InChIKeyOOFHPDDBIJUVER-UHFFFAOYSA-N
XLogP6.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea with MolForge

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Related Compounds

1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(4-methoxyphenyl)urea
CID 46271263
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
5-[(3-methoxyphenyl)methyl]-6-oxo-N-(2-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854105
1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea
CID 22511630
2-ethoxyethyl 5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxylate
CID 22575392
5-[(4-ethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20854140
N-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 20887944
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea
CID 4050280
(2E)-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]-N,N-dimethylacetamide
CID 46089871
(2E)-2-[1-[(3-methoxyphenyl)methyl]-2-oxoindol-3-ylidene]acetic acid
CID 58101368
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188381
(2E)-N,N-diethyl-2-[4-[(3-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetamide
CID 46089846

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea (CID 22511663) is 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea is COc1cccc(CNC(=O)Nc2ccc3c(c2)N(Cc2ccccc2)C(=O)c2ccccc2S3)c1.
What is the InChIKey of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea?
The InChIKey is OOFHPDDBIJUVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c1-35-23-11-7-10-21(16-23)18-30-29(34)31-22-14-15-27-25(17-22)32(19-20-8-3-2-4-9-20)28(33)24-12-5-6-13-26(24)36-27/h2-17H,18-19H2,1H3,(H2,30,31,34).
What are the key properties of 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea?
1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea has a molecular weight of 495.60 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 22511663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).