N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide

C21H25N3O3S — CID 50773372

IUPACN-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2cc3c(cc2SC(C)C)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H25N3O3S/c1-13(2)28-19-11-18-17(23(4)21(26)24(18)5)10-16(19)22-20(25)12-27-15-8-6-14(3)7-9-15/h6-11,13H,12H2,1-5H3,(H,22,25)
InChIKeyOWOIBPKHFPIDBC-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.70
Rot. Bonds6

About N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide

N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide (PubChem CID 50773372) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide
PubChem CID50773372
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)Nc2cc3c(cc2SC(C)C)n(C)c(=O)n3C)cc1
InChIInChI=1S/C21H25N3O3S/c1-13(2)28-19-11-18-17(23(4)21(26)24(18)5)10-16(19)22-20(25)12-27-15-8-6-14(3)7-9-15/h6-11,13H,12H2,1-5H3,(H,22,25)
InChIKeyOWOIBPKHFPIDBC-UHFFFAOYSA-N
XLogP3.70
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)propanamide
CID 28588137
4-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]benzoic acid
CID 100977124
2-(4-chlorophenoxy)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 6491422
N-(2,4-difluorophenyl)-2-(4-methylphenoxy)acetamide
CID 755254
2-[[2-(4-methylphenoxy)acetyl]amino]benzenethiolate
CID 135820587
2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 681889
2-(4-methylphenoxy)-N-(2-methylphenyl)acetamide
CID 836156
N-[1,3-dimethyl-6-(4-methylphenyl)sulfonyl-2-oxobenzimidazol-5-yl]-2-(2-methylphenoxy)acetamide
CID 50824237
N-(4-butan-2-yl-2-hydroxyphenyl)-2-(4-methylphenoxy)acetamide
CID 21209219
N-[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]-2-(4-methylphenoxy)acetamide
CID 40553112
2-(4-methylphenoxy)-N-(2-oxo-1H-pyridin-3-yl)acetamide
CID 17297229
N-(5-chloro-2-hydroxyphenyl)-2-(4-methylphenoxy)acetamide
CID 836090

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide (CID 50773372) is N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)Nc2cc3c(cc2SC(C)C)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide?
The InChIKey is OWOIBPKHFPIDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-13(2)28-19-11-18-17(23(4)21(26)24(18)5)10-16(19)22-20(25)12-27-15-8-6-14(3)7-9-15/h6-11,13H,12H2,1-5H3,(H,22,25).
What are the key properties of N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide?
N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide has a molecular weight of 399.52 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2-oxo-6-propan-2-ylsulfanylbenzimidazol-5-yl)-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 50773372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).