N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide

C16H17N5OS3 — CID 3236954

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1
InChIInChI=1S/C16H17N5OS3/c1-3-23-16-20-19-14(25-16)18-13(22)10-24-15-17-7-8-21(15)12-6-4-5-11(2)9-12/h4-9H,3,10H2,1-2H3,(H,18,19,22)
InChIKeyBQSDVILHDHVVLP-UHFFFAOYSA-N
MW391.55 g/mol
LogP3.88
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 3236954) has the molecular formula C16H17N5OS3 and a molecular weight of 391.55 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID3236954
Molecular FormulaC16H17N5OS3
Molecular Weight391.55 g/mol
Exact Mass391.06
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1
InChIInChI=1S/C16H17N5OS3/c1-3-23-16-20-19-14(25-16)18-13(22)10-24-15-17-7-8-21(15)12-6-4-5-11(2)9-12/h4-9H,3,10H2,1-2H3,(H,18,19,22)
InChIKeyBQSDVILHDHVVLP-UHFFFAOYSA-N
XLogP3.88
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
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-((1-(4-fluorophenyl)-1H-imidazol-2-yl)thio)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4170205
N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 4186468
2-((1-(2,5-dimethylphenyl)-1H-imidazol-2-yl)thio)acetamide
CID 7150916
N-(3,5-dimethylphenyl)-2-((1-phenyl-1H-imidazol-2-yl)thio)acetamide
CID 866679
N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-[[4-propyl-5-(2-pyridinyl)-1,2,4-triazol-3-yl]thio]acetamide
CID 651558
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-[4-phenyl-5-(m-tolylamino-methyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 652364
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 712610
2-{[1-(3-methylphenyl)-1H-imidazol-2-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
CID 866695
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 2336906
2-(1-methylimidazol-2-yl)sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3141765
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[3-(phenylmethyl)-2-imidazo[4,5-b]pyridinyl]thio]acetamide
CID 3214173
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4151821

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide (CID 3236954) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide is CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is BQSDVILHDHVVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS3/c1-3-23-16-20-19-14(25-16)18-13(22)10-24-15-17-7-8-21(15)12-6-4-5-11(2)9-12/h4-9H,3,10H2,1-2H3,(H,18,19,22).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 391.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 3236954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).