methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate

C23H26N4O4S — CID 11465208

IUPACmethyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
SMILESCCCC(=O)Nc1ccc(Sc2ccc3c(c2)nc(NC(=O)OC)n3C(=O)CCC)cc1
InChIInChI=1S/C23H26N4O4S/c1-4-6-20(28)24-15-8-10-16(11-9-15)32-17-12-13-19-18(14-17)25-22(26-23(30)31-3)27(19)21(29)7-5-2/h8-14H,4-7H2,1-3H3,(H,24,28)(H,25,26,30)
InChIKeyZKLMYFTZJHJTCX-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.54
Rot. Bonds8

About methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate

methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate (PubChem CID 11465208) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
PubChem CID11465208
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Namemethyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
SMILESCCCC(=O)Nc1ccc(Sc2ccc3c(c2)nc(NC(=O)OC)n3C(=O)CCC)cc1
InChIInChI=1S/C23H26N4O4S/c1-4-6-20(28)24-15-8-10-16(11-9-15)32-17-12-13-19-18(14-17)25-22(26-23(30)31-3)27(19)21(29)7-5-2/h8-14H,4-7H2,1-3H3,(H,24,28)(H,25,26,30)
InChIKeyZKLMYFTZJHJTCX-UHFFFAOYSA-N
XLogP5.54
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl N-[1-(methylcarbamoyl)-5-[4-(methylcarbamoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate
CID 11430282
methyl N-[4-(butanoylamino)phenyl]carbamate
CID 47251296
tetrasodium;methyl N-[5-phenylsulfanyl-1-(2-phosphonatoethyl)benzimidazol-2-yl]carbamate;methyl N-[1-(2-phosphonatoethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
CID 162116884
N-(1,2-dimethylbenzimidazol-5-yl)butanamide
CID 965373
methyl N-[1-(phosphonooxymethyl)-5-propylsulfanylbenzimidazol-2-yl]carbamate
CID 24805408
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]butanamide
CID 47138421
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]butanamide
CID 50748313
methyl N-[6-(4-acetamidophenyl)sulfanyl-1H-benzimidazol-2-yl]carbamate
CID 13484916
N-[2-amino-1-(3-amino-3-oxopropyl)benzimidazol-5-yl]butanamide
CID 123952258
N-(1-ethylbenzimidazol-5-yl)butanamide
CID 2973046
3-acetamido-N-[4-(4-methoxyphenyl)sulfanylphenyl]propanamide
CID 167892845

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate (CID 11465208) is methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate is CCCC(=O)Nc1ccc(Sc2ccc3c(c2)nc(NC(=O)OC)n3C(=O)CCC)cc1.
What is the InChIKey of methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate?
The InChIKey is ZKLMYFTZJHJTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-4-6-20(28)24-15-8-10-16(11-9-15)32-17-12-13-19-18(14-17)25-22(26-23(30)31-3)27(19)21(29)7-5-2/h8-14H,4-7H2,1-3H3,(H,24,28)(H,25,26,30).
What are the key properties of methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate?
methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate has a molecular weight of 454.55 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-butanoyl-5-[4-(butanoylamino)phenyl]sulfanylbenzimidazol-2-yl]carbamate is sourced from PubChem (CID 11465208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).