7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide

C21H19N3O2S2 — CID 46326315

IUPAC7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
SMILESCSc1ccc(CNC(=O)c2cc(=O)n3c(nc4cc(C)c(C)cc43)s2)cc1
InChIInChI=1S/C21H19N3O2S2/c1-12-8-16-17(9-13(12)2)24-19(25)10-18(28-21(24)23-16)20(26)22-11-14-4-6-15(27-3)7-5-14/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyLEXYGUAGSJKMKU-UHFFFAOYSA-N
MW409.54 g/mol
LogP4.18
Rot. Bonds4

About 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide

7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide (PubChem CID 46326315) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
PubChem CID46326315
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
SMILESCSc1ccc(CNC(=O)c2cc(=O)n3c(nc4cc(C)c(C)cc43)s2)cc1
InChIInChI=1S/C21H19N3O2S2/c1-12-8-16-17(9-13(12)2)24-19(25)10-18(28-21(24)23-16)20(26)22-11-14-4-6-15(27-3)7-5-14/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyLEXYGUAGSJKMKU-UHFFFAOYSA-N
XLogP4.18
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide with MolForge

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324801
N-(4-fluorophenyl)-7,8-dimethyl-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326231
4-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326206
N-(2-ethoxyphenyl)-7,8-dimethyl-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326271
N-[(4-methylsulfanylphenyl)methyl]-7-oxo-2-piperidin-1-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidine-5-carboxamide
CID 53053764
N-[(4-methylsulfanylphenyl)methyl]pyridine-4-carboxamide;hydrochloride
CID 110784452
N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326188
2,4-dimethyl-N-[(4-methylsulfanylphenyl)methyl]pyrimidine-5-carboxamide
CID 53080175
N-[[4-(hydroxymethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 107231462
3-methyl-N-[(4-methylsulfanylphenyl)methyl]-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86833408
N-[(4-fluorophenyl)methyl]-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028562
N-(4-bromo-3-methylphenyl)-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326150

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide?
The IUPAC name of 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide (CID 46326315) is 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide.
What is the SMILES notation for 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide?
The canonical SMILES for 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide is CSc1ccc(CNC(=O)c2cc(=O)n3c(nc4cc(C)c(C)cc43)s2)cc1.
What is the InChIKey of 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide?
The InChIKey is LEXYGUAGSJKMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-12-8-16-17(9-13(12)2)24-19(25)10-18(28-21(24)23-16)20(26)22-11-14-4-6-15(27-3)7-5-14/h4-10H,11H2,1-3H3,(H,22,26).
What are the key properties of 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide?
7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide has a molecular weight of 409.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-N-[(4-methylsulfanylphenyl)methyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide is sourced from PubChem (CID 46326315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).