benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate

C23H20N4O3S — CID 10432952

IUPACbenzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate
SMILESNC(=O)c1cccc2[nH]c(CSc3ccc(NC(=O)OCc4ccccc4)cc3)nc12
InChIInChI=1S/C23H20N4O3S/c24-22(28)18-7-4-8-19-21(18)27-20(26-19)14-31-17-11-9-16(10-12-17)25-23(29)30-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyCTFWTIYTYHYLDQ-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.70
Rot. Bonds7

About benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate

benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate (PubChem CID 10432952) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate
PubChem CID10432952
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Namebenzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate
SMILESNC(=O)c1cccc2[nH]c(CSc3ccc(NC(=O)OCc4ccccc4)cc3)nc12
InChIInChI=1S/C23H20N4O3S/c24-22(28)18-7-4-8-19-21(18)27-20(26-19)14-31-17-11-9-16(10-12-17)25-23(29)30-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H2,24,28)(H,25,29)(H,26,27)
InChIKeyCTFWTIYTYHYLDQ-UHFFFAOYSA-N
XLogP4.70
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate (CID 10432952) is benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate is NC(=O)c1cccc2[nH]c(CSc3ccc(NC(=O)OCc4ccccc4)cc3)nc12.
What is the InChIKey of benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate?
The InChIKey is CTFWTIYTYHYLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c24-22(28)18-7-4-8-19-21(18)27-20(26-19)14-31-17-11-9-16(10-12-17)25-23(29)30-13-15-5-2-1-3-6-15/h1-12H,13-14H2,(H2,24,28)(H,25,29)(H,26,27).
What are the key properties of benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate?
benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate has a molecular weight of 432.51 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate is sourced from PubChem (CID 10432952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).