N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

C19H15N3OS3 — CID 7191378

IUPACN-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C19H15N3OS3/c23-17(11-15-8-4-10-24-15)20-18-21-22-19(26-18)25-12-14-7-3-6-13-5-1-2-9-16(13)14/h1-10H,11-12H2,(H,20,21,23)
InChIKeyPGSGRMATBYYPLC-UHFFFAOYSA-N
MW397.55 g/mol
LogP5.23
Rot. Bonds6

About N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 7191378) has the molecular formula C19H15N3OS3 and a molecular weight of 397.55 g/mol. Its IUPAC name is N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID7191378
Molecular FormulaC19H15N3OS3
Molecular Weight397.55 g/mol
Exact Mass397.04
IUPAC NameN-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C19H15N3OS3/c23-17(11-15-8-4-10-24-15)20-18-21-22-19(26-18)25-12-14-7-3-6-13-5-1-2-9-16(13)14/h1-10H,11-12H2,(H,20,21,23)
InChIKeyPGSGRMATBYYPLC-UHFFFAOYSA-N
XLogP5.23
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-thiophen-2-ylacetamide
CID 900582
N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-(2-thienyl)acetamide
CID 978264
2-thiophen-2-yl-N-[5-[[4-(trifluoromethyl)phenyl]methylthio]-1,3,4-thiadiazol-2-yl]acetamide
CID 4524308
N-(5-((4-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
CID 7096155
N-[5-[(2-methylphenyl)methylthio]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 7191376
N-(5-((naphthalen-1-ylmethyl)thio)-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 3330052
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-((5-(2-(naphthalen-1-yl)acetamido)-1,3,4-thiadiazol-2-yl)thio)acetamide
CID 4556590
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 8091189
N-[5-({2-Oxo-2-[3-(trifluoromethyl)phenyl]ethyl}sulfanyl)-1,3,4-thiadiazol-2-YL]-2-(thiophen-2-YL)acetamide
CID 45965074
2-thiophen-2-yl-N-[5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 45965095
N-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-YL]-2-(thiophen-2-YL)acetamide
CID 978313
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2931467

Frequently Asked Questions

What is the IUPAC name of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 7191378) is N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nnc(SCc2cccc3ccccc23)s1.
What is the InChIKey of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is PGSGRMATBYYPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS3/c23-17(11-15-8-4-10-24-15)20-18-21-22-19(26-18)25-12-14-7-3-6-13-5-1-2-9-16(13)14/h1-10H,11-12H2,(H,20,21,23).
What are the key properties of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 397.55 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 7191378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).