2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid

C23H26N4O4S — CID 170082956

IUPAC2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
SMILESO=C(Nc1ccc(-c2noc(C3CCCC3)n2)cc1)c1cccc(CNCCS(=O)O)c1
InChIInChI=1S/C23H26N4O4S/c28-22(19-7-3-4-16(14-19)15-24-12-13-32(29)30)25-20-10-8-17(9-11-20)21-26-23(31-27-21)18-5-1-2-6-18/h3-4,7-11,14,18,24H,1-2,5-6,12-13,15H2,(H,25,28)(H,29,30)
InChIKeyURPTXMDHUXKZDJ-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.96
Rot. Bonds9

About 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid

2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid (PubChem CID 170082956) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid.

Molecular Properties

Compound Name2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
PubChem CID170082956
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
SMILESO=C(Nc1ccc(-c2noc(C3CCCC3)n2)cc1)c1cccc(CNCCS(=O)O)c1
InChIInChI=1S/C23H26N4O4S/c28-22(19-7-3-4-16(14-19)15-24-12-13-32(29)30)25-20-10-8-17(9-11-20)21-26-23(31-27-21)18-5-1-2-6-18/h3-4,7-11,14,18,24H,1-2,5-6,12-13,15H2,(H,25,28)(H,29,30)
InChIKeyURPTXMDHUXKZDJ-UHFFFAOYSA-N
XLogP3.96
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(4-ethylphenyl)benzamide
CID 50779132
4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-(3-fluorophenyl)benzamide
CID 50767516
3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(4-sulfamoylphenyl)benzamide
CID 50778913
N-(3-acetylphenyl)-4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzamide
CID 53057007
3-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)-N-(3-fluorophenyl)benzamide
CID 50779153
N-[3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]-3,4-difluorobenzamide
CID 53041769
4-chloro-N-[3-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide
CID 53041787
2-[[3-[[4-[5-[4-[(2-fluorophenoxy)methyl]phenyl]-1H-1,2,4-triazol-3-yl]phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid
CID 169121962
4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 50767461
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 50778293
[2-amino-3-[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)anilino]-3-oxopropyl] dihydrogen phosphate
CID 143728097
1-[4-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 46321383

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid?
The IUPAC name of 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid (CID 170082956) is 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid.
What is the SMILES notation for 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid?
The canonical SMILES for 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid is O=C(Nc1ccc(-c2noc(C3CCCC3)n2)cc1)c1cccc(CNCCS(=O)O)c1.
What is the InChIKey of 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid?
The InChIKey is URPTXMDHUXKZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c28-22(19-7-3-4-16(14-19)15-24-12-13-32(29)30)25-20-10-8-17(9-11-20)21-26-23(31-27-21)18-5-1-2-6-18/h3-4,7-11,14,18,24H,1-2,5-6,12-13,15H2,(H,25,28)(H,29,30).
What are the key properties of 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid?
2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid has a molecular weight of 454.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)phenyl]carbamoyl]phenyl]methylamino]ethanesulfinic acid is sourced from PubChem (CID 170082956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).