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

C21H24N6O2S3 — CID 4875659

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nnc(NCc3ccccc3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H24N6O2S3/c1-4-27-18-11-10-16(32(28,29)26(2)3)12-17(18)23-19(27)14-30-21-25-24-20(31-21)22-13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3,(H,22,24)
InChIKeyVADKYHIOHVGGPS-UHFFFAOYSA-N
MW488.66 g/mol
LogP4.06
Rot. Bonds9

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 4875659) has the molecular formula C21H24N6O2S3 and a molecular weight of 488.66 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID4875659
Molecular FormulaC21H24N6O2S3
Molecular Weight488.66 g/mol
Exact Mass488.11
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nnc(NCc3ccccc3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C21H24N6O2S3/c1-4-27-18-11-10-16(32(28,29)26(2)3)12-17(18)23-19(27)14-30-21-25-24-20(31-21)22-13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3,(H,22,24)
InChIKeyVADKYHIOHVGGPS-UHFFFAOYSA-N
XLogP4.06
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanylmethyl)-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4820977
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 17420641
1-ethyl-N,N-dimethyl-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 24618579
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875935
1-ethyl-N,N-dimethyl-2-(quinolin-4-ylsulfanylmethyl)benzimidazole-5-sulfonamide
CID 56583559
1-ethyl-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-N,N-dimethylbenzimidazole-5-sulfonamide
CID 17412948
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
1-ethyl-N,N-dimethyl-2-[(1-prop-2-enylbenzimidazol-2-yl)sulfanylmethyl]benzimidazole-5-sulfonamide
CID 4804937
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4821002
2-[(2-benzylanilino)methyl]-N,N-dimethyl-1-propylbenzimidazole-5-sulfonamide
CID 33163913
1-ethyl-N,N-dimethyl-2-[[1-(2-methylphenyl)imidazol-2-yl]sulfanylmethyl]benzimidazole-5-sulfonamide
CID 16611705
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 55531803

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 4875659) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CSc2nnc(NCc3ccccc3)s2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is VADKYHIOHVGGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S3/c1-4-27-18-11-10-16(32(28,29)26(2)3)12-17(18)23-19(27)14-30-21-25-24-20(31-21)22-13-15-8-6-5-7-9-15/h5-12H,4,13-14H2,1-3H3,(H,22,24).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 488.66 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 4875659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).