2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C15H14N4OS3 — CID 127028456

IUPAC2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2ccsc2)o1
InChIInChI=1S/C15H14N4OS3/c21-15(17-9-11-2-1-5-16-8-11)23-7-4-13-18-19-14(20-13)12-3-6-22-10-12/h1-3,5-6,8,10H,4,7,9H2,(H,17,21)
InChIKeyOJEJGSRZTZJBOH-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.54
Rot. Bonds6

About 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127028456) has the molecular formula C15H14N4OS3 and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127028456
Molecular FormulaC15H14N4OS3
Molecular Weight362.50 g/mol
Exact Mass362.03
IUPAC Name2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2ccsc2)o1
InChIInChI=1S/C15H14N4OS3/c21-15(17-9-11-2-1-5-16-8-11)23-7-4-13-18-19-14(20-13)12-3-6-22-10-12/h1-3,5-6,8,10H,4,7,9H2,(H,17,21)
InChIKeyOJEJGSRZTZJBOH-UHFFFAOYSA-N
XLogP3.54
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(5-Thiophen-2-yl-[1,3,4]oxadiazol-2-yl)-pyridine
CID 655156
2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127029031
2-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127029316
2-[5-(1H-pyrrol-3-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 137174943
N-ethyl-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanamide
CID 851274
4-{[5-(Pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}but-2-yn-1-yl thiophene-2-carboxylate
CID 661147
2-[5-(1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127027848
2-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028450
2-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028457
2-(3-Pyridylmethylthio)-5-(4-pyridyl)-1,3,4-oxadiazole
CID 1155327
4-{5-[(Pyridin-4-ylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridine
CID 1467926
Ethyl 4,5-dimethyl-2-[({[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)amino]-3-thiophenecarboxylate
CID 2222016

Frequently Asked Questions

What is the IUPAC name of 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127028456) is 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCCc1nnc(-c2ccsc2)o1.
What is the InChIKey of 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is OJEJGSRZTZJBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS3/c21-15(17-9-11-2-1-5-16-8-11)23-7-4-13-18-19-14(20-13)12-3-6-22-10-12/h1-3,5-6,8,10H,4,7,9H2,(H,17,21).
What are the key properties of 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 362.50 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127028456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).