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

C18H13N3OS3 — CID 3330052

IUPACN-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nnc(SCc2cccc3ccccc23)s1)c1cccs1
InChIInChI=1S/C18H13N3OS3/c22-16(15-9-4-10-23-15)19-17-20-21-18(25-17)24-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H,19,20,22)
InChIKeyJJINKEZWHDFIEA-UHFFFAOYSA-N
MW383.52 g/mol
LogP5.30
Rot. Bonds5

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

N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (PubChem CID 3330052) has the molecular formula C18H13N3OS3 and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
PubChem CID3330052
Molecular FormulaC18H13N3OS3
Molecular Weight383.52 g/mol
Exact Mass383.02
IUPAC NameN-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
SMILESO=C(Nc1nnc(SCc2cccc3ccccc23)s1)c1cccs1
InChIInChI=1S/C18H13N3OS3/c22-16(15-9-4-10-23-15)19-17-20-21-18(25-17)24-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H,19,20,22)
InChIKeyJJINKEZWHDFIEA-UHFFFAOYSA-N
XLogP5.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.52
LogP ≤ 55.30
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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Frequently Asked Questions

What is the IUPAC name of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide (CID 3330052) is N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide is O=C(Nc1nnc(SCc2cccc3ccccc23)s1)c1cccs1.
What is the InChIKey of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
The InChIKey is JJINKEZWHDFIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS3/c22-16(15-9-4-10-23-15)19-17-20-21-18(25-17)24-11-13-7-3-6-12-5-1-2-8-14(12)13/h1-10H,11H2,(H,19,20,22).
What are the key properties of N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide?
N-[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide has a molecular weight of 383.52 g/mol, XLogP of 5.30, 5 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]thiophene-2-carboxamide is sourced from PubChem (CID 3330052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).