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

C25H25FN2O4S — CID 167445038

IUPAC3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2)cc1F
InChIInChI=1S/C25H25FN2O4S/c1-14-20(13-27-32-14)19-11-22(23(12-21(19)26)31-17-4-2-3-5-17)28-33-24-10-16(25(29)30)8-9-18(24)15-6-7-15/h8-13,15,17,28H,2-7H2,1H3,(H,29,30)
InChIKeyWOMBEUYZEHOPPM-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.81
Rot. Bonds8

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

3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 167445038) has the molecular formula C25H25FN2O4S and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
PubChem CID167445038
Molecular FormulaC25H25FN2O4S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Name3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
SMILESCc1oncc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2)cc1F
InChIInChI=1S/C25H25FN2O4S/c1-14-20(13-27-32-14)19-11-22(23(12-21(19)26)31-17-4-2-3-5-17)28-33-24-10-16(25(29)30)8-9-18(24)15-6-7-15/h8-13,15,17,28H,2-7H2,1H3,(H,29,30)
InChIKeyWOMBEUYZEHOPPM-UHFFFAOYSA-N
XLogP6.81
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.81
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid (CID 167445038) is 3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is Cc1oncc1-c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(OC2CCCC2)cc1F.
What is the InChIKey of 3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is WOMBEUYZEHOPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4S/c1-14-20(13-27-32-14)19-11-22(23(12-21(19)26)31-17-4-2-3-5-17)28-33-24-10-16(25(29)30)8-9-18(24)15-6-7-15/h8-13,15,17,28H,2-7H2,1H3,(H,29,30).
What are the key properties of 3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid?
3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 468.55 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopentyloxy-4-fluoro-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167445038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).