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

C23H21N3O2S — CID 4050279

IUPAC1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C23H21N3O2S/c1-15(16-8-4-3-5-9-16)24-23(28)25-17-12-13-21-19(14-17)26(2)22(27)18-10-6-7-11-20(18)29-21/h3-15H,1-2H3,(H2,24,25,28)
InChIKeySYNWYZDWCNGKSB-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.31
Rot. Bonds3

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

1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea (PubChem CID 4050279) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea
PubChem CID4050279
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2)c1ccccc1
InChIInChI=1S/C23H21N3O2S/c1-15(16-8-4-3-5-9-16)24-23(28)25-17-12-13-21-19(14-17)26(2)22(27)18-10-6-7-11-20(18)29-21/h3-15H,1-2H3,(H2,24,25,28)
InChIKeySYNWYZDWCNGKSB-UHFFFAOYSA-N
XLogP5.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 4050106
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(2-phenylethyl)urea
CID 4050280
1-[3-(3,5-difluorophenyl)propyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 71604381
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468
1-naphthalen-2-yl-3-(1-phenylethyl)urea
CID 78400043
2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
CID 4050099
N-[(1S)-1-phenylethyl]phenothiazine-10-carboxamide
CID 705761
1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92667887
1-[4-[2,5-bis(trifluoromethyl)phenyl]butyl]-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea
CID 73438606
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
1-(4-bromo-3-methylphenyl)-3-(1-phenylethyl)urea
CID 47194369
N-[3-[1-[(4-phenylphenyl)carbamoylamino]ethyl]phenyl]acetamide
CID 47032022

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea?
The IUPAC name of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea (CID 4050279) is 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea?
The canonical SMILES for 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea is CC(NC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2)c1ccccc1.
What is the InChIKey of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea?
The InChIKey is SYNWYZDWCNGKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-15(16-8-4-3-5-9-16)24-23(28)25-17-12-13-21-19(14-17)26(2)22(27)18-10-6-7-11-20(18)29-21/h3-15H,1-2H3,(H2,24,25,28).
What are the key properties of 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea?
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea has a molecular weight of 403.51 g/mol, XLogP of 5.31, 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-(1-phenylethyl)urea is sourced from PubChem (CID 4050279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).