1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone

C17H19N3OS2 — CID 899540

IUPAC1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(CSc2nnc(C)s2)=CC1(C)C
InChIInChI=1S/C17H19N3OS2/c1-11-18-19-16(23-11)22-10-13-9-17(3,4)20(12(2)21)15-8-6-5-7-14(13)15/h5-9H,10H2,1-4H3
InChIKeyPBQWQOIMYXVTJM-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.17
Rot. Bonds3

About 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone

1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone (PubChem CID 899540) has the molecular formula C17H19N3OS2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone
PubChem CID899540
Molecular FormulaC17H19N3OS2
Molecular Weight345.49 g/mol
Exact Mass345.10
IUPAC Name1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(CSc2nnc(C)s2)=CC1(C)C
InChIInChI=1S/C17H19N3OS2/c1-11-18-19-16(23-11)22-10-13-9-17(3,4)20(12(2)21)15-8-6-5-7-14(13)15/h5-9H,10H2,1-4H3
InChIKeyPBQWQOIMYXVTJM-UHFFFAOYSA-N
XLogP4.17
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone?
The IUPAC name of 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone (CID 899540) is 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone?
The canonical SMILES for 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone is CC(=O)N1c2ccccc2C(CSc2nnc(C)s2)=CC1(C)C.
What is the InChIKey of 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone?
The InChIKey is PBQWQOIMYXVTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS2/c1-11-18-19-16(23-11)22-10-13-9-17(3,4)20(12(2)21)15-8-6-5-7-14(13)15/h5-9H,10H2,1-4H3.
What are the key properties of 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone?
1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone has a molecular weight of 345.49 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]quinolin-1-yl]ethanone is sourced from PubChem (CID 899540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).