2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

C21H23N5O3S2 — CID 17420641

IUPAC2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nnc(Cc3ccccc3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H23N5O3S2/c1-4-26-18-11-10-16(31(27,28)25(2)3)13-17(18)22-19(26)14-30-21-24-23-20(29-21)12-15-8-6-5-7-9-15/h5-11,13H,4,12,14H2,1-3H3
InChIKeyCQAXPCWLGNOKGN-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.57
Rot. Bonds8

About 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 17420641) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID17420641
Molecular FormulaC21H23N5O3S2
Molecular Weight457.58 g/mol
Exact Mass457.12
IUPAC Name2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nnc(Cc3ccccc3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H23N5O3S2/c1-4-26-18-11-10-16(31(27,28)25(2)3)13-17(18)22-19(26)14-30-21-24-23-20(29-21)12-15-8-6-5-7-9-15/h5-11,13H,4,12,14H2,1-3H3
InChIKeyCQAXPCWLGNOKGN-UHFFFAOYSA-N
XLogP3.57
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide with MolForge

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Related Compounds

1-ethyl-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 17412948
1-ethyl-N,N-dimethyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 24618579
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4821002
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875659
2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 24652914
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875935
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 30134426
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4820977
1-ethyl-N,N-dimethyl-2-(quinolin-4-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 56583559
1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 4804937
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 55531803
[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]methyl 2-benzylbenzoate
CID 16560205

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 17420641) is 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CSc2nnc(Cc3ccccc3)o2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is CQAXPCWLGNOKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-4-26-18-11-10-16(31(27,28)25(2)3)13-17(18)22-19(26)14-30-21-24-23-20(29-21)12-15-8-6-5-7-9-15/h5-11,13H,4,12,14H2,1-3H3.
What are the key properties of 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 457.58 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 17420641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).