4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

C18H15N3O5S — CID 53293399

IUPAC4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(CCSc1c([O-])on[n+]1-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N3O5S/c22-16(19-12-6-7-14-15(10-12)25-11-24-14)8-9-27-17-18(23)26-20-21(17)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H-,19,20,22,23)
InChIKeyCCOXNURIJPBVJF-UHFFFAOYSA-N
MW385.40 g/mol
LogP1.87
Rot. Bonds6

About 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate

4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (PubChem CID 53293399) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
PubChem CID53293399
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
SMILESO=C(CCSc1c([O-])on[n+]1-c1ccccc1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N3O5S/c22-16(19-12-6-7-14-15(10-12)25-11-24-14)8-9-27-17-18(23)26-20-21(17)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H-,19,20,22,23)
InChIKeyCCOXNURIJPBVJF-UHFFFAOYSA-N
XLogP1.87
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-fluoroanilino)-3-oxopropyl]sulfanyl-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53293483
4-[3-[(4-nitrobenzene-6-id-1-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 54731001
4-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate
CID 53294163
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-3-(4-bromophenyl)sulfanylpropanamide
CID 52558754
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-3-methyloxadiazol-3-ium-5-olate
CID 53291333
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161
N-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 9042684
N-(1,3-benzodioxol-5-yl)-3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 55482916
N-(1,3-benzodioxol-5-yl)-3-benzylsulfonylpropanamide
CID 2226482
N-(1,3-benzodioxol-5-yl)-3-pyridin-4-ylpropanamide
CID 110468454
N-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46403936

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate (CID 53293399) is 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is O=C(CCSc1c([O-])on[n+]1-c1ccccc1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
The InChIKey is CCOXNURIJPBVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c22-16(19-12-6-7-14-15(10-12)25-11-24-14)8-9-27-17-18(23)26-20-21(17)13-4-2-1-3-5-13/h1-7,10H,8-9,11H2,(H-,19,20,22,23).
What are the key properties of 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate?
4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate has a molecular weight of 385.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]sulfanyl-3-phenyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53293399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).