2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid

C24H23N3O3S — CID 171750321

IUPAC2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(-c2ccc(-c3cnco3)cc2)c(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C24H23N3O3S/c1-2-6-19(23(28)29)13-26-24-27-21(22(31-24)18-7-4-3-5-8-18)17-11-9-16(10-12-17)20-14-25-15-30-20/h3-5,7-12,14-15,19H,2,6,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyLNLDKQFTENGCJR-UHFFFAOYSA-N
MW433.53 g/mol
LogP6.04
Rot. Bonds9

About 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid

2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid (PubChem CID 171750321) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
PubChem CID171750321
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(-c2ccc(-c3cnco3)cc2)c(-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C24H23N3O3S/c1-2-6-19(23(28)29)13-26-24-27-21(22(31-24)18-7-4-3-5-8-18)17-11-9-16(10-12-17)20-14-25-15-30-20/h3-5,7-12,14-15,19H,2,6,13H2,1H3,(H,26,27)(H,28,29)
InChIKeyLNLDKQFTENGCJR-UHFFFAOYSA-N
XLogP6.04
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
The IUPAC name of 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid (CID 171750321) is 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid is CCCC(CNc1nc(-c2ccc(-c3cnco3)cc2)c(-c2ccccc2)s1)C(=O)O.
What is the InChIKey of 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
The InChIKey is LNLDKQFTENGCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-2-6-19(23(28)29)13-26-24-27-21(22(31-24)18-7-4-3-5-8-18)17-11-9-16(10-12-17)20-14-25-15-30-20/h3-5,7-12,14-15,19H,2,6,13H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid?
2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid has a molecular weight of 433.53 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-[4-(1,3-oxazol-5-yl)phenyl]-5-phenyl-1,3-thiazol-2-yl]amino]methyl]pentanoic acid is sourced from PubChem (CID 171750321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).