2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

C13H10N6OS3 — CID 25251417

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESN#CCSc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1
InChIInChI=1S/C13H10N6OS3/c14-5-6-21-13-19-18-12(23-13)17-10(20)7-22-11-15-8-3-1-2-4-9(8)16-11/h1-4H,6-7H2,(H,15,16)(H,17,18,20)
InChIKeyTXBWNODPPJHRDC-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.76
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 25251417) has the molecular formula C13H10N6OS3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID25251417
Molecular FormulaC13H10N6OS3
Molecular Weight362.47 g/mol
Exact Mass362.01
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESN#CCSc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1
InChIInChI=1S/C13H10N6OS3/c14-5-6-21-13-19-18-12(23-13)17-10(20)7-22-11-15-8-3-1-2-4-9(8)16-11/h1-4H,6-7H2,(H,15,16)(H,17,18,20)
InChIKeyTXBWNODPPJHRDC-UHFFFAOYSA-N
XLogP2.76
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 742081
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 135620228
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 1308854
2-[[5-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6492842
2-(1H-benzimidazol-2-ylsulfanyl)-N-[4-(2-phenylethenyl)phenyl]acetamide
CID 2881771
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2650911
ethyl 2-[2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-4-methyl-1,3-thiazol-5-yl]acetate
CID 3635146
methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate
CID 11964478
2-(1H-benzimidazol-2-yl)-4-[[5-[3-(1H-benzimidazol-2-yl)-3-cyano-2-oxopropyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-3-oxobutanenitrile
CID 4829491
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945619
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 19164774

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 25251417) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is N#CCSc1nnc(NC(=O)CSc2nc3ccccc3[nH]2)s1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is TXBWNODPPJHRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6OS3/c14-5-6-21-13-19-18-12(23-13)17-10(20)7-22-11-15-8-3-1-2-4-9(8)16-11/h1-4H,6-7H2,(H,15,16)(H,17,18,20).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 362.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 25251417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).