3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid

C25H26N2O4S — CID 167444927

IUPAC3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1ccc(OC2CCCC2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H26N2O4S/c1-15-21(14-26-31-15)17-9-11-23(30-19-4-2-3-5-19)22(12-17)27-32-24-13-18(25(28)29)8-10-20(24)16-6-7-16/h8-14,16,19,27H,2-7H2,1H3,(H,28,29)
InChIKeyLYRTWLCIKYSYHX-UHFFFAOYSA-N
MW450.56 g/mol
LogP6.67
Rot. Bonds8

About 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid

3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167444927) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167444927
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1ccc(OC2CCCC2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1
InChIInChI=1S/C25H26N2O4S/c1-15-21(14-26-31-15)17-9-11-23(30-19-4-2-3-5-19)22(12-17)27-32-24-13-18(25(28)29)8-10-20(24)16-6-7-16/h8-14,16,19,27H,2-7H2,1H3,(H,28,29)
InChIKeyLYRTWLCIKYSYHX-UHFFFAOYSA-N
XLogP6.67
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279907
3-[4-chloro-5-(5-methyl-1,2-oxazol-4-yl)-2-pyridin-2-ylanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279912
3-[4-chloro-5-cyano-2-(1-cyclobutylethoxy)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444990
5-(4-chloro-5-cyano-2-cyclopentyloxyanilino)sulfanyl-4-cyclopropyl-2-methylbenzoic acid
CID 167444821
3-[4-chloro-2-(3,3-difluorocyclobutyl)oxy-5-(1,2-thiazol-5-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444931
3-[4-chloro-5-cyano-2-[(1-methoxycyclobutyl)methoxy]anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445056
methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271672
4-cyclopentyloxy-3-(3,4-difluorophenyl)benzoic acid
CID 134391746
methyl 3-[[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 167444920
3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
CID 156738860
3-[5-cyano-2-(3-fluorophenyl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279894
3-[4-chloro-5-cyano-2-(1-methoxy-2-methylsulfanylbutan-2-yl)oxyanilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167445026

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167444927) is 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is Cc1oncc1-c1ccc(OC2CCCC2)c(NSc2cc(C(=O)O)ccc2C2CC2)c1.
What is the InChIKey of 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is LYRTWLCIKYSYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-15-21(14-26-31-15)17-9-11-23(30-19-4-2-3-5-19)22(12-17)27-32-24-13-18(25(28)29)8-10-20(24)16-6-7-16/h8-14,16,19,27H,2-7H2,1H3,(H,28,29).
What are the key properties of 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 450.56 g/mol, XLogP of 6.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).