4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

C31H23N3O4S — CID 176772791

IUPAC4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccsn2)cc2onc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H23N3O4S/c1-18(20-8-10-22(11-9-20)31(36)37)32-30(35)25-16-24(26-12-13-39-34-26)17-28-29(25)27(33-38-28)15-19-6-7-21-4-2-3-5-23(21)14-19/h2-14,16-18H,15H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1
InChIKeyOEFCXHIKXMIORK-SFHVURJKSA-N
MW533.61 g/mol
LogP6.88
Rot. Bonds7

About 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176772791) has the molecular formula C31H23N3O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID176772791
Molecular FormulaC31H23N3O4S
Molecular Weight533.61 g/mol
Exact Mass533.14
IUPAC Name4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(-c2ccsn2)cc2onc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C31H23N3O4S/c1-18(20-8-10-22(11-9-20)31(36)37)32-30(35)25-16-24(26-12-13-39-34-26)17-28-29(25)27(33-38-28)15-19-6-7-21-4-2-3-5-23(21)14-19/h2-14,16-18H,15H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1
InChIKeyOEFCXHIKXMIORK-SFHVURJKSA-N
XLogP6.88
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-oxazol-4-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772216
4-[(1S)-1-[[3-[(5-fluoronaphthalen-2-yl)methyl]-6-phenyl-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176771217
4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
CID 176772813
4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
CID 176771661
4-[(1S)-1-[[3-(naphthalene-2-carbonyl)-7-(1,2-thiazol-3-yl)imidazo[1,2-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
CID 176771416
4-[(1S)-1-[[6-(3-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772675
4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-(naphthalen-2-ylmethyl)-2,1-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772539
4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbonyl]amino]ethyl]benzoic acid
CID 176772018
4-[(1S)-1-[[6-phenyl-3-(quinolin-7-ylmethyl)-1,2-benzothiazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176772622
4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-7-(1,2,5-oxadiazol-3-yl)indolizine-5-carbonyl]amino]ethyl]benzoic acid
CID 176772860
4-[(1S)-1-[[1-(naphthalen-2-ylmethyl)-5-(1,2,5-oxadiazol-3-yl)indazole-7-carbonyl]amino]ethyl]benzoic acid
CID 176772489
4-[[[6-(4-fluorophenyl)-3-[(1S)-1-naphthalen-2-ylethyl]-1,2-benzoxazole-4-carbonyl]amino]methyl]benzoic acid
CID 176772710

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid (CID 176772791) is 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2ccsn2)cc2onc(Cc3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is OEFCXHIKXMIORK-SFHVURJKSA-N. The full InChI is InChI=1S/C31H23N3O4S/c1-18(20-8-10-22(11-9-20)31(36)37)32-30(35)25-16-24(26-12-13-39-34-26)17-28-29(25)27(33-38-28)15-19-6-7-21-4-2-3-5-23(21)14-19/h2-14,16-18H,15H2,1H3,(H,32,35)(H,36,37)/t18-/m0/s1.
What are the key properties of 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 533.61 g/mol, XLogP of 6.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[3-(naphthalen-2-ylmethyl)-6-(1,2-thiazol-3-yl)-1,2-benzoxazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176772791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).