N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide

C19H16N6O2S3 — CID 4556590

IUPACN-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
SMILESCc1nnc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)s1
InChIInChI=1S/C19H16N6O2S3/c1-11-22-23-17(29-11)21-16(27)10-28-19-25-24-18(30-19)20-15(26)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8H,9-10H2,1H3,(H,20,24,26)(H,21,23,27)
InChIKeyVDBICWUMBHECFM-UHFFFAOYSA-N
MW456.58 g/mol
LogP3.76
Rot. Bonds7

About N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide

N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide (PubChem CID 4556590) has the molecular formula C19H16N6O2S3 and a molecular weight of 456.58 g/mol. Its IUPAC name is N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
PubChem CID4556590
Molecular FormulaC19H16N6O2S3
Molecular Weight456.58 g/mol
Exact Mass456.05
IUPAC NameN-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide
SMILESCc1nnc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)s1
InChIInChI=1S/C19H16N6O2S3/c1-11-22-23-17(29-11)21-16(27)10-28-19-25-24-18(30-19)20-15(26)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8H,9-10H2,1H3,(H,20,24,26)(H,21,23,27)
InChIKeyVDBICWUMBHECFM-UHFFFAOYSA-N
XLogP3.76
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide (CID 4556590) is N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide is Cc1nnc(NC(=O)CSc2nnc(NC(=O)Cc3cccc4ccccc34)s2)s1.
What is the InChIKey of N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is VDBICWUMBHECFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S3/c1-11-22-23-17(29-11)21-16(27)10-28-19-25-24-18(30-19)20-15(26)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8H,9-10H2,1H3,(H,20,24,26)(H,21,23,27).
What are the key properties of N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide?
N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 456.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 4556590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).