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

C20H26N2O2S — CID 2863074

IUPAC5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one
SMILESCc1ccc(Nc2nc(C3(C)CC(CCC(C)C)C(=O)O3)cs2)cc1
InChIInChI=1S/C20H26N2O2S/c1-13(2)5-8-15-11-20(4,24-18(15)23)17-12-25-19(22-17)21-16-9-6-14(3)7-10-16/h6-7,9-10,12-13,15H,5,8,11H2,1-4H3,(H,21,22)
InChIKeyRHVNGYYWNZQCCU-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.41
Rot. Bonds6

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

5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one (PubChem CID 2863074) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one.

Molecular Properties

Compound Name5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one
PubChem CID2863074
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one
SMILESCc1ccc(Nc2nc(C3(C)CC(CCC(C)C)C(=O)O3)cs2)cc1
InChIInChI=1S/C20H26N2O2S/c1-13(2)5-8-15-11-20(4,24-18(15)23)17-12-25-19(22-17)21-16-9-6-14(3)7-10-16/h6-7,9-10,12-13,15H,5,8,11H2,1-4H3,(H,21,22)
InChIKeyRHVNGYYWNZQCCU-UHFFFAOYSA-N
XLogP5.41
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one?
The IUPAC name of 5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one (CID 2863074) is 5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one.
What is the SMILES notation for 5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one?
The canonical SMILES for 5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one is Cc1ccc(Nc2nc(C3(C)CC(CCC(C)C)C(=O)O3)cs2)cc1.
What is the InChIKey of 5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one?
The InChIKey is RHVNGYYWNZQCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-13(2)5-8-15-11-20(4,24-18(15)23)17-12-25-19(22-17)21-16-9-6-14(3)7-10-16/h6-7,9-10,12-13,15H,5,8,11H2,1-4H3,(H,21,22).
What are the key properties of 5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one?
5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one has a molecular weight of 358.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[2-(4-methylanilino)-1,3-thiazol-4-yl]-3-(3-methylbutyl)oxolan-2-one is sourced from PubChem (CID 2863074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).