4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one

C16H17N3OS — CID 63310299

IUPAC4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one
SMILESCNc1nc2ccccc2cc1Cn1c(C)c(C)sc1=O
InChIInChI=1S/C16H17N3OS/c1-10-11(2)21-16(20)19(10)9-13-8-12-6-4-5-7-14(12)18-15(13)17-3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyOIIOXCMEQLFXDX-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.16
Rot. Bonds3

About 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one

4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one (PubChem CID 63310299) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one
PubChem CID63310299
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one
SMILESCNc1nc2ccccc2cc1Cn1c(C)c(C)sc1=O
InChIInChI=1S/C16H17N3OS/c1-10-11(2)21-16(20)19(10)9-13-8-12-6-4-5-7-14(12)18-15(13)17-3/h4-8H,9H2,1-3H3,(H,17,18)
InChIKeyOIIOXCMEQLFXDX-UHFFFAOYSA-N
XLogP3.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one?
The IUPAC name of 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one (CID 63310299) is 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one?
The canonical SMILES for 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one is CNc1nc2ccccc2cc1Cn1c(C)c(C)sc1=O.
What is the InChIKey of 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one?
The InChIKey is OIIOXCMEQLFXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10-11(2)21-16(20)19(10)9-13-8-12-6-4-5-7-14(12)18-15(13)17-3/h4-8H,9H2,1-3H3,(H,17,18).
What are the key properties of 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one?
4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one has a molecular weight of 299.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3-[[2-(methylamino)quinolin-3-yl]methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 63310299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).