3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide

C16H26N2O4S — CID 110419534

IUPAC3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(C(C)(C)C)c1C(=O)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H26N2O4S/c1-11-13(14(18-22-11)16(2,3)4)15(19)17-8-5-6-12-7-9-23(20,21)10-12/h12H,5-10H2,1-4H3,(H,17,19)
InChIKeyRDIAOFAAGHJEIL-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.23
Rot. Bonds5

About 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide

3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 110419534) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID110419534
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(C(C)(C)C)c1C(=O)NCCCC1CCS(=O)(=O)C1
InChIInChI=1S/C16H26N2O4S/c1-11-13(14(18-22-11)16(2,3)4)15(19)17-8-5-6-12-7-9-23(20,21)10-12/h12H,5-10H2,1-4H3,(H,17,19)
InChIKeyRDIAOFAAGHJEIL-UHFFFAOYSA-N
XLogP2.23
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,1-dioxothiolan-3-yl)propyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110610688
N-[3-(1,1-dioxothiolan-3-yl)propyl]-3,3-dimethylbutanamide
CID 110602993
N-[3-(1,1-dioxothiolan-3-yl)propyl]pyridine-4-carboxamide
CID 110418925
3-tert-butyl-N-[2-(cyclopropylamino)-2-oxoethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110625090
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 110619727
3-tert-butyl-N-cycloheptyl-5-methyl-1,2-oxazole-4-carboxamide
CID 110415381
2-chloro-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110418920
2-cyclopentyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]propanamide
CID 110419542
N-(2-cyclohexylethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 39258382
3-bromo-N-[3-(1,1-dioxothiolan-3-yl)propyl]benzamide
CID 110602969
N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110419576
5-(3,4-dimethylphenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]-1-methylpyrazole-3-carboxamide
CID 110417159

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide (CID 110419534) is 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(C(C)(C)C)c1C(=O)NCCCC1CCS(=O)(=O)C1.
What is the InChIKey of 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is RDIAOFAAGHJEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-11-13(14(18-22-11)16(2,3)4)15(19)17-8-5-6-12-7-9-23(20,21)10-12/h12H,5-10H2,1-4H3,(H,17,19).
What are the key properties of 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide?
3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 110419534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).