2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

C20H17N5OS2 — CID 127027846

IUPAC2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2ccc3ncccc3c2)o1
InChIInChI=1S/C20H17N5OS2/c27-20(23-13-14-3-1-8-21-12-14)28-10-7-18-24-25-19(26-18)16-5-6-17-15(11-16)4-2-9-22-17/h1-6,8-9,11-12H,7,10,13H2,(H,23,27)
InChIKeyIAYRYHBPFMBVNS-UHFFFAOYSA-N
MW407.52 g/mol
LogP4.03
Rot. Bonds6

About 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate

2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (PubChem CID 127027846) has the molecular formula C20H17N5OS2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
PubChem CID127027846
Molecular FormulaC20H17N5OS2
Molecular Weight407.52 g/mol
Exact Mass407.09
IUPAC Name2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
SMILESS=C(NCc1cccnc1)SCCc1nnc(-c2ccc3ncccc3c2)o1
InChIInChI=1S/C20H17N5OS2/c27-20(23-13-14-3-1-8-21-12-14)28-10-7-18-24-25-19(26-18)16-5-6-17-15(11-16)4-2-9-22-17/h1-6,8-9,11-12H,7,10,13H2,(H,23,27)
InChIKeyIAYRYHBPFMBVNS-UHFFFAOYSA-N
XLogP4.03
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 54.03
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

2-(2-chloroethyl)-5-quinolin-6-yl-1,3,4-oxadiazole
CID 62850239
N-(pyridin-3-ylmethyl)quinolin-6-amine
CID 53392291
2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 50848268
N-(4-methylphenyl)-2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 53162164
N-[(2-ethoxyphenyl)methyl]-2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)acetamide
CID 53162200
(3-oxo-3-phenylpropyl) N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552987
2-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 110653671
5-quinolin-6-yl-1,3,4-oxadiazol-2-amine
CID 62850439
[3-(benzylamino)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028785
3-[5-(2-phenylethyl)-1,3,4-oxadiazol-2-yl]-N-(quinolin-6-ylmethyl)propanamide
CID 42291978
[3-(3,4-dichlorophenyl)-3-oxopropyl] N-(pyridin-3-ylmethyl)carbamodithioate
CID 138552939
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-pyridin-3-ylmethanamine
CID 110652765

Frequently Asked Questions

What is the IUPAC name of 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The IUPAC name of 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate (CID 127027846) is 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate.
What is the SMILES notation for 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The canonical SMILES for 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is S=C(NCc1cccnc1)SCCc1nnc(-c2ccc3ncccc3c2)o1.
What is the InChIKey of 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
The InChIKey is IAYRYHBPFMBVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5OS2/c27-20(23-13-14-3-1-8-21-12-14)28-10-7-18-24-25-19(26-18)16-5-6-17-15(11-16)4-2-9-22-17/h1-6,8-9,11-12H,7,10,13H2,(H,23,27).
What are the key properties of 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate?
2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate has a molecular weight of 407.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-quinolin-6-yl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate is sourced from PubChem (CID 127027846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).