N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide

C22H21N3O3S — CID 29180103

IUPACN-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc3c(cc2SCc2ccco2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H21N3O3S/c1-14-6-8-15(9-7-14)21(26)23-17-11-18-19(25(3)22(27)24(18)2)12-20(17)29-13-16-5-4-10-28-16/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyFRRJVLVHVAICKS-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.32
Rot. Bonds5

About N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide

N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide (PubChem CID 29180103) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide
PubChem CID29180103
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc3c(cc2SCc2ccco2)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H21N3O3S/c1-14-6-8-15(9-7-14)21(26)23-17-11-18-19(25(3)22(27)24(18)2)12-20(17)29-13-16-5-4-10-28-16/h4-12H,13H2,1-3H3,(H,23,26)
InChIKeyFRRJVLVHVAICKS-UHFFFAOYSA-N
XLogP4.32
TPSA69.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide?
The IUPAC name of N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide (CID 29180103) is N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc3c(cc2SCc2ccco2)n(C)c(=O)n3C)cc1.
What is the InChIKey of N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide?
The InChIKey is FRRJVLVHVAICKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-6-8-15(9-7-14)21(26)23-17-11-18-19(25(3)22(27)24(18)2)12-20(17)29-13-16-5-4-10-28-16/h4-12H,13H2,1-3H3,(H,23,26).
What are the key properties of N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide?
N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide has a molecular weight of 407.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(furan-2-ylmethylsulfanyl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-4-methylbenzamide is sourced from PubChem (CID 29180103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).