2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone

C16H18N4OS2 — CID 845793

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2ccccc21
InChIInChI=1S/C16H18N4OS2/c1-10-8-16(2,3)20(12-7-5-4-6-11(10)12)13(21)9-22-15-19-18-14(17)23-15/h4-8H,9H2,1-3H3,(H2,17,18)
InChIKeyPXZUNYWBYPWYJV-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.44
Rot. Bonds3

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone (PubChem CID 845793) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
PubChem CID845793
Molecular FormulaC16H18N4OS2
Molecular Weight346.48 g/mol
Exact Mass346.09
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2ccccc21
InChIInChI=1S/C16H18N4OS2/c1-10-8-16(2,3)20(12-7-5-4-6-11(10)12)13(21)9-22-15-19-18-14(17)23-15/h4-8H,9H2,1-3H3,(H2,17,18)
InChIKeyPXZUNYWBYPWYJV-UHFFFAOYSA-N
XLogP3.44
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone (CID 845793) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2ccccc21.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
The InChIKey is PXZUNYWBYPWYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-10-8-16(2,3)20(12-7-5-4-6-11(10)12)13(21)9-22-15-19-18-14(17)23-15/h4-8H,9H2,1-3H3,(H2,17,18).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone has a molecular weight of 346.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4-trimethylquinolin-1-yl)ethanone is sourced from PubChem (CID 845793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).