N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

C17H22N2O2S — CID 24818356

IUPACN-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCCCCNC(=O)c1ccccc1SCc1c(C)noc1C
InChIInChI=1S/C17H22N2O2S/c1-4-5-10-18-17(20)14-8-6-7-9-16(14)22-11-15-12(2)19-21-13(15)3/h6-9H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyCARLIOUJMDMBFC-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.11
Rot. Bonds7

About N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide

N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (PubChem CID 24818356) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
PubChem CID24818356
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC NameN-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide
SMILESCCCCNC(=O)c1ccccc1SCc1c(C)noc1C
InChIInChI=1S/C17H22N2O2S/c1-4-5-10-18-17(20)14-8-6-7-9-16(14)22-11-15-12(2)19-21-13(15)3/h6-9H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyCARLIOUJMDMBFC-UHFFFAOYSA-N
XLogP4.11
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide (CID 24818356) is N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is CCCCNC(=O)c1ccccc1SCc1c(C)noc1C.
What is the InChIKey of N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is CARLIOUJMDMBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-4-5-10-18-17(20)14-8-6-7-9-16(14)22-11-15-12(2)19-21-13(15)3/h6-9H,4-5,10-11H2,1-3H3,(H,18,20).
What are the key properties of N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide?
N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 318.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 24818356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).