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

C25H19N3OS2 — CID 4688025

IUPAC2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C25H19N3OS2/c29-23(15-19-11-5-9-17-7-1-3-13-21(17)19)26-24-27-28-25(31-24)30-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-14H,15-16H2,(H,26,27,29)
InChIKeyHQKPGALBTQMNRU-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.32
Rot. Bonds6

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

2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 4688025) has the molecular formula C25H19N3OS2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID4688025
Molecular FormulaC25H19N3OS2
Molecular Weight441.58 g/mol
Exact Mass441.10
IUPAC Name2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cccc2ccccc12)Nc1nnc(SCc2cccc3ccccc23)s1
InChIInChI=1S/C25H19N3OS2/c29-23(15-19-11-5-9-17-7-1-3-13-21(17)19)26-24-27-28-25(31-24)30-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-14H,15-16H2,(H,26,27,29)
InChIKeyHQKPGALBTQMNRU-UHFFFAOYSA-N
XLogP6.32
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 4113038
2-(2-methoxyphenoxy)-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 1032991
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 73254490
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
CID 5061988
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(triazolidin-4-ylsulfanyl)acetamide
CID 133108698
2-naphthalen-1-yl-N-[5-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 44956448
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-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-quinolin-8-ylacetamide
CID 51307025
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2941250
N-[(2-fluorophenyl)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 110826394
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-2-naphthalen-1-ylacetamide
CID 8503008

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 4688025) is 2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cccc2ccccc12)Nc1nnc(SCc2cccc3ccccc23)s1.
What is the InChIKey of 2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HQKPGALBTQMNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3OS2/c29-23(15-19-11-5-9-17-7-1-3-13-21(17)19)26-24-27-28-25(31-24)30-16-20-12-6-10-18-8-2-4-14-22(18)20/h1-14H,15-16H2,(H,26,27,29).
What are the key properties of 2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 441.58 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 4688025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).