N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide

C17H14N6OS3 — CID 73254490

IUPACN-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C17H14N6OS3/c24-14(10-25-15-8-18-23-20-15)19-16-21-22-17(27-16)26-9-12-6-3-5-11-4-1-2-7-13(11)12/h1-8H,9-10H2,(H,18,20,23)(H,19,21,24)
InChIKeyNJBBSXJCRVWUES-UHFFFAOYSA-N
MW414.54 g/mol
LogP3.83
Rot. Bonds7

About N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide

N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide (PubChem CID 73254490) has the molecular formula C17H14N6OS3 and a molecular weight of 414.54 g/mol. Its IUPAC name is N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide
PubChem CID73254490
Molecular FormulaC17H14N6OS3
Molecular Weight414.54 g/mol
Exact Mass414.04
IUPAC NameN-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide
SMILESO=C(CSc1cn[nH]n1)Nc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C17H14N6OS3/c24-14(10-25-15-8-18-23-20-15)19-16-21-22-17(27-16)26-9-12-6-3-5-11-4-1-2-7-13(11)12/h1-8H,9-10H2,(H,18,20,23)(H,19,21,24)
InChIKeyNJBBSXJCRVWUES-UHFFFAOYSA-N
XLogP3.83
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.83
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

N-[5-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 4313682
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4688025
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135636112
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(triazolidin-4-ylsulfanyl)acetamide
CID 133108698
2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1032991
N-naphthalen-1-yl-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6492812
2-naphthalen-1-yl-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 4113038
N-(1,3-benzothiazol-2-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6411115
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 5061988
N-tert-butyl-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7557340
2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 44956448
4-chloro-N-[2-[2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23772022

Frequently Asked Questions

What is the IUPAC name of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
The IUPAC name of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide (CID 73254490) is N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide.
What is the SMILES notation for N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
The canonical SMILES for N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide is O=C(CSc1cn[nH]n1)Nc1nnc(SCc2cccc3ccccc23)s1.
What is the InChIKey of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
The InChIKey is NJBBSXJCRVWUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6OS3/c24-14(10-25-15-8-18-23-20-15)19-16-21-22-17(27-16)26-9-12-6-3-5-11-4-1-2-7-13(11)12/h1-8H,9-10H2,(H,18,20,23)(H,19,21,24).
What are the key properties of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide?
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide has a molecular weight of 414.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide is sourced from PubChem (CID 73254490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).