2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide

C26H23ClN2O3S — CID 139917997

IUPAC2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide
SMILESCCCC(C(=O)Nc1oc(-c2ccccc2)nc1-c1ccccc1S)c1ccc(Cl)cc1O
InChIInChI=1S/C26H23ClN2O3S/c1-2-8-19(18-14-13-17(27)15-21(18)30)24(31)29-26-23(20-11-6-7-12-22(20)33)28-25(32-26)16-9-4-3-5-10-16/h3-7,9-15,19,30,33H,2,8H2,1H3,(H,29,31)
InChIKeyFWPKPDJXLLVLBQ-UHFFFAOYSA-N
MW479.00 g/mol
LogP7.18
Rot. Bonds7

About 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide

2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide (PubChem CID 139917997) has the molecular formula C26H23ClN2O3S and a molecular weight of 479.00 g/mol. Its IUPAC name is 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide.

Molecular Properties

Compound Name2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide
PubChem CID139917997
Molecular FormulaC26H23ClN2O3S
Molecular Weight479.00 g/mol
Exact Mass478.11
IUPAC Name2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide
SMILESCCCC(C(=O)Nc1oc(-c2ccccc2)nc1-c1ccccc1S)c1ccc(Cl)cc1O
InChIInChI=1S/C26H23ClN2O3S/c1-2-8-19(18-14-13-17(27)15-21(18)30)24(31)29-26-23(20-11-6-7-12-22(20)33)28-25(32-26)16-9-4-3-5-10-16/h3-7,9-15,19,30,33H,2,8H2,1H3,(H,29,31)
InChIKeyFWPKPDJXLLVLBQ-UHFFFAOYSA-N
XLogP7.18
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide?
The IUPAC name of 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide (CID 139917997) is 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide.
What is the SMILES notation for 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide?
The canonical SMILES for 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide is CCCC(C(=O)Nc1oc(-c2ccccc2)nc1-c1ccccc1S)c1ccc(Cl)cc1O.
What is the InChIKey of 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide?
The InChIKey is FWPKPDJXLLVLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O3S/c1-2-8-19(18-14-13-17(27)15-21(18)30)24(31)29-26-23(20-11-6-7-12-22(20)33)28-25(32-26)16-9-4-3-5-10-16/h3-7,9-15,19,30,33H,2,8H2,1H3,(H,29,31).
What are the key properties of 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide?
2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide has a molecular weight of 479.00 g/mol, XLogP of 7.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-hydroxyphenyl)-N-[2-phenyl-4-(2-sulfanylphenyl)-1,3-oxazol-5-yl]pentanamide is sourced from PubChem (CID 139917997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).