(3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one

C18H22N2O2S — CID 881950

IUPAC(3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one
SMILESCCC[C@@H]1C[C@](C)(c2csc(Nc3cccc(C)c3)n2)OC1=O
InChIInChI=1S/C18H22N2O2S/c1-4-6-13-10-18(3,22-16(13)21)15-11-23-17(20-15)19-14-8-5-7-12(2)9-14/h5,7-9,11,13H,4,6,10H2,1-3H3,(H,19,20)/t13-,18-/m1/s1
InChIKeyAWWCQCQLZUISCS-FZKQIMNGSA-N
MW330.45 g/mol
LogP4.77
Rot. Bonds5

About (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one

(3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one (PubChem CID 881950) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one.

Molecular Properties

Compound Name(3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one
PubChem CID881950
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name(3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one
SMILESCCC[C@@H]1C[C@](C)(c2csc(Nc3cccc(C)c3)n2)OC1=O
InChIInChI=1S/C18H22N2O2S/c1-4-6-13-10-18(3,22-16(13)21)15-11-23-17(20-15)19-14-8-5-7-12(2)9-14/h5,7-9,11,13H,4,6,10H2,1-3H3,(H,19,20)/t13-,18-/m1/s1
InChIKeyAWWCQCQLZUISCS-FZKQIMNGSA-N
XLogP4.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one?
The IUPAC name of (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one (CID 881950) is (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one.
What is the SMILES notation for (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one?
The canonical SMILES for (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one is CCC[C@@H]1C[C@](C)(c2csc(Nc3cccc(C)c3)n2)OC1=O.
What is the InChIKey of (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one?
The InChIKey is AWWCQCQLZUISCS-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-4-6-13-10-18(3,22-16(13)21)15-11-23-17(20-15)19-14-8-5-7-12(2)9-14/h5,7-9,11,13H,4,6,10H2,1-3H3,(H,19,20)/t13-,18-/m1/s1.
What are the key properties of (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one?
(3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one has a molecular weight of 330.45 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-methyl-5-[2-(3-methylanilino)-1,3-thiazol-4-yl]-3-propyloxolan-2-one is sourced from PubChem (CID 881950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).