3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide

C18H26N2O2S — CID 59159390

IUPAC3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)C(NC2CCSC2=O)C(C)C)c(C)c1
InChIInChI=1S/C18H26N2O2S/c1-10(2)15(19-14-6-7-23-18(14)22)17(21)20-16-12(4)8-11(3)9-13(16)5/h8-10,14-15,19H,6-7H2,1-5H3,(H,20,21)
InChIKeyCOSYTJIWDAJXGS-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.20
Rot. Bonds5

About 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide

3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 59159390) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID59159390
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC Name3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)C(NC2CCSC2=O)C(C)C)c(C)c1
InChIInChI=1S/C18H26N2O2S/c1-10(2)15(19-14-6-7-23-18(14)22)17(21)20-16-12(4)8-11(3)9-13(16)5/h8-10,14-15,19H,6-7H2,1-5H3,(H,20,21)
InChIKeyCOSYTJIWDAJXGS-UHFFFAOYSA-N
XLogP3.20
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Etidocaine
CID 37497
Bumecaine
CID 65770
1H-Azepine-1-acetamide, hexahydro-alpha-ethyl-N-(2,4,6-trimethylphenyl)-
CID 2827835
N-(2,6-diethylphenyl)-2-(thiophen-2-ylmethylamino)acetamide
CID 2455483
N-Mesityl-5-oxo-2-pyrrolidinecarboxamide
CID 558750
(4R)-2-(4-acetamidophenyl)-N-tetradecyl-1,3-thiazolidine-4-carboxamide
CID 23627598
(4R)-2-(3-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 23656383
(4R)-2-(4-acetamidophenyl)-N-pentadecyl-1,3-thiazolidine-4-carboxamide
CID 44433144
(4R)-2-(4-acetamidophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44433145
(4R)-2-(4-acetamidophenyl)-N-[(Z)-octadec-8-enyl]-1,3-thiazolidine-4-carboxamide
CID 44433147
(4R)-2-(4-aminophenyl)-N-hexadecyl-1,3-thiazolidine-4-carboxamide
CID 44433152
1-(2,4-Dimethylphenyl)-3-(1,4-thiazinan-4-yl)pyrrolidine-2,5-dione
CID 2732617

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide (CID 59159390) is 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)C(NC2CCSC2=O)C(C)C)c(C)c1.
What is the InChIKey of 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is COSYTJIWDAJXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-10(2)15(19-14-6-7-23-18(14)22)17(21)20-16-12(4)8-11(3)9-13(16)5/h8-10,14-15,19H,6-7H2,1-5H3,(H,20,21).
What are the key properties of 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide?
3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 334.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-oxothiolan-3-yl)amino]-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 59159390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).