4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

C16H21N3O4S — CID 53293779

IUPAC4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCCCOc1ccc(NC(=O)CCSc2c([O-])on[n+]2C)cc1
InChIInChI=1S/C16H21N3O4S/c1-3-4-10-22-13-7-5-12(6-8-13)17-14(20)9-11-24-15-16(21)23-18-19(15)2/h5-8H,3-4,9-11H2,1-2H3,(H-,17,18,20,21)
InChIKeyMBFSNLVDYGJDHX-UHFFFAOYSA-N
MW351.43 g/mol
LogP1.87
Rot. Bonds9

About 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate

4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53293779) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
PubChem CID53293779
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
SMILESCCCCOc1ccc(NC(=O)CCSc2c([O-])on[n+]2C)cc1
InChIInChI=1S/C16H21N3O4S/c1-3-4-10-22-13-7-5-12(6-8-13)17-14(20)9-11-24-15-16(21)23-18-19(15)2/h5-8H,3-4,9-11H2,1-2H3,(H-,17,18,20,21)
InChIKeyMBFSNLVDYGJDHX-UHFFFAOYSA-N
XLogP1.87
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methoxyanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293465
4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293483
N-(4-butoxyphenyl)butanamide
CID 4939679
N-(4-decoxyphenyl)butanamide
CID 143303175
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
N-[4-[[2-(4-butoxyanilino)acetyl]amino]phenyl]butanamide
CID 54820523
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
N-(4-butoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2175554
N-(4-butylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795729
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate (CID 53293779) is 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is CCCCOc1ccc(NC(=O)CCSc2c([O-])on[n+]2C)cc1.
What is the InChIKey of 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is MBFSNLVDYGJDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-3-4-10-22-13-7-5-12(6-8-13)17-14(20)9-11-24-15-16(21)23-18-19(15)2/h5-8H,3-4,9-11H2,1-2H3,(H-,17,18,20,21).
What are the key properties of 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate?
4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 351.43 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butoxyanilino)-3-oxopropyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).