1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate

C22H22N3O5S- — CID 174570282

IUPAC1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate
SMILESCC(c1ccc(-c2nc(-c3ccc(CNC4CC(OC=O)C4)cc3)no2)cc1)S(=O)[O-]
InChIInChI=1S/C22H23N3O5S/c1-14(31(27)28)16-6-8-18(9-7-16)22-24-21(25-30-22)17-4-2-15(3-5-17)12-23-19-10-20(11-19)29-13-26/h2-9,13-14,19-20,23H,10-12H2,1H3,(H,27,28)/p-1
InChIKeyNOFUMLVSFPRLEU-UHFFFAOYSA-M
MW440.50 g/mol
LogP3.14
Rot. Bonds9

About 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate

1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate (PubChem CID 174570282) has the molecular formula C22H22N3O5S- and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate.

Molecular Properties

Compound Name1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate
PubChem CID174570282
Molecular FormulaC22H22N3O5S-
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate
SMILESCC(c1ccc(-c2nc(-c3ccc(CNC4CC(OC=O)C4)cc3)no2)cc1)S(=O)[O-]
InChIInChI=1S/C22H23N3O5S/c1-14(31(27)28)16-6-8-18(9-7-16)22-24-21(25-30-22)17-4-2-15(3-5-17)12-23-19-10-20(11-19)29-13-26/h2-9,13-14,19-20,23H,10-12H2,1H3,(H,27,28)/p-1
InChIKeyNOFUMLVSFPRLEU-UHFFFAOYSA-M
XLogP3.14
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[3-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methylamino]cyclobutyl] formate
CID 87529920
[3-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]anilino]cyclobutyl] formate
CID 174585216
[3-[[3-chloro-4-[5-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutyl] formate
CID 175262724
1-methyl-4-[[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 71034738
3-[[5-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]cyclobutane-1-carboxylic acid
CID 24895474
3-[[2-fluoro-4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobutane-1-carboxylic acid
CID 139266790
fluoro-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 141345284
(cyclobutylamino)methyl [4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methanesulfonate;formic acid
CID 158325207
1-[4-[2-[3,5-dichloro-4-[1-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]anilino]-2-oxoethyl]phenyl]ethanesulfinate
CID 138621339
N-[[4-[5-[5-(2-methylpropyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanamine
CID 157123598
1-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]azetidine-3-carboxylic acid
CID 10363916
1-[[4-[5-(4-butan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 10430548

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate?
The IUPAC name of 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate (CID 174570282) is 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate.
What is the SMILES notation for 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate?
The canonical SMILES for 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate is CC(c1ccc(-c2nc(-c3ccc(CNC4CC(OC=O)C4)cc3)no2)cc1)S(=O)[O-].
What is the InChIKey of 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate?
The InChIKey is NOFUMLVSFPRLEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N3O5S/c1-14(31(27)28)16-6-8-18(9-7-16)22-24-21(25-30-22)17-4-2-15(3-5-17)12-23-19-10-20(11-19)29-13-26/h2-9,13-14,19-20,23H,10-12H2,1H3,(H,27,28)/p-1.
What are the key properties of 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate?
1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate has a molecular weight of 440.50 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[[(3-formyloxycyclobutyl)amino]methyl]phenyl]-1,2,4-oxadiazol-5-yl]phenyl]ethanesulfinate is sourced from PubChem (CID 174570282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).