4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C17H21N3O5S — CID 53292045

IUPAC4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2c([O-])on[n+]2C)cc1
InChIInChI=1S/C17H21N3O5S/c1-4-5-10-24-16(22)12-6-8-13(9-7-12)18-14(21)11(2)26-15-17(23)25-19-20(15)3/h6-9,11H,4-5,10H2,1-3H3,(H-,18,19,21,22,23)
InChIKeyFAQWCDHYZQPOFF-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.65
Rot. Bonds8

About 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53292045) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53292045
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C)Sc2c([O-])on[n+]2C)cc1
InChIInChI=1S/C17H21N3O5S/c1-4-5-10-24-16(22)12-6-8-13(9-7-12)18-14(21)11(2)26-15-17(23)25-19-20(15)3/h6-9,11H,4-5,10H2,1-3H3,(H-,18,19,21,22,23)
InChIKeyFAQWCDHYZQPOFF-UHFFFAOYSA-N
XLogP1.65
TPSA108.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate with MolForge

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Related Compounds

3-methyl-4-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53291943
3-methyl-4-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanyloxadiazol-3-ium-5-olate
CID 53293097
4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53293779
butyl 4-[2-[3-(pentanoylamino)phenyl]sulfanylpropanoylamino]benzoate
CID 18903015
4-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291887
4-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53292843
butyl 4-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoate
CID 19316608
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
propyl 4-[2-(methylamino)propanoylamino]benzoate
CID 60718902
butyl 4-[(2R)-1-anilino-1-oxopropan-2-yl]oxybenzoate
CID 7984457
butyl 4-[2-(4-fluorophenoxy)butanoylamino]benzoate
CID 46763449
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53292045) is 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is CCCCOC(=O)c1ccc(NC(=O)C(C)Sc2c([O-])on[n+]2C)cc1.
What is the InChIKey of 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is FAQWCDHYZQPOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-4-5-10-24-16(22)12-6-8-13(9-7-12)18-14(21)11(2)26-15-17(23)25-19-20(15)3/h6-9,11H,4-5,10H2,1-3H3,(H-,18,19,21,22,23).
What are the key properties of 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 379.44 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-butoxycarbonylanilino)-1-oxopropan-2-yl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53292045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).