1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea

C25H25N3O2S — CID 92667887

IUPAC1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCc1ccc(CN2C(=O)CSc3ccc(NC(=O)N[C@H](C)c4ccccc4)cc32)cc1
InChIInChI=1S/C25H25N3O2S/c1-17-8-10-19(11-9-17)15-28-22-14-21(12-13-23(22)31-16-24(28)29)27-25(30)26-18(2)20-6-4-3-5-7-20/h3-14,18H,15-16H2,1-2H3,(H2,26,27,30)/t18-/m1/s1
InChIKeyGVVNPJFVGQXSOE-GOSISDBHSA-N
MW431.56 g/mol
LogP5.52
Rot. Bonds5

About 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea

1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 92667887) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea
PubChem CID92667887
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea
SMILESCc1ccc(CN2C(=O)CSc3ccc(NC(=O)N[C@H](C)c4ccccc4)cc32)cc1
InChIInChI=1S/C25H25N3O2S/c1-17-8-10-19(11-9-17)15-28-22-14-21(12-13-23(22)31-16-24(28)29)27-25(30)26-18(2)20-6-4-3-5-7-20/h3-14,18H,15-16H2,1-2H3,(H2,26,27,30)/t18-/m1/s1
InChIKeyGVVNPJFVGQXSOE-GOSISDBHSA-N
XLogP5.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]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

4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
4-[(4-methylphenyl)methyl]-1,4-benzothiazin-3-one
CID 774117
4-benzyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 142502397
1-[1-(3,4-dichlorophenyl)ethyl]-3-[4-[(2,4-dioxo-1,3-thiazolidin-3-yl)methyl]phenyl]urea
CID 56566577
1-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)-3-(1H-indol-3-yl)urea
CID 156871891
N-(4-benzyl-3-oxo-1,4-benzothiazin-6-yl)formamide
CID 53213308
1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(1-phenylethyl)urea
CID 4050279
2-[(3-oxo-1,4-benzothiazin-4-yl)methyl]-N-[(1R)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 7296677
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(1-phenylethyl)urea
CID 108872468
4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxylic acid
CID 4073504
4-(3-oxo-1,4-benzothiazin-4-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 7416279
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30997351

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The IUPAC name of 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea (CID 92667887) is 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea.
What is the SMILES notation for 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The canonical SMILES for 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea is Cc1ccc(CN2C(=O)CSc3ccc(NC(=O)N[C@H](C)c4ccccc4)cc32)cc1.
What is the InChIKey of 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea?
The InChIKey is GVVNPJFVGQXSOE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-17-8-10-19(11-9-17)15-28-22-14-21(12-13-23(22)31-16-24(28)29)27-25(30)26-18(2)20-6-4-3-5-7-20/h3-14,18H,15-16H2,1-2H3,(H2,26,27,30)/t18-/m1/s1.
What are the key properties of 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea?
1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 431.56 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methylphenyl)methyl]-3-oxo-1,4-benzothiazin-6-yl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 92667887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).