(2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C29H27N3O4 — CID 129137933

IUPAC(2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1
InChIInChI=1S/C29H27N3O4/c1-19-22(20-8-3-2-4-9-20)10-7-11-23(19)28-31-24-16-21(26(35-15-13-30)17-27(24)36-28)18-32-14-6-5-12-25(32)29(33)34/h2-4,7-11,16-17,25H,5-6,12,14-15,18H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeySIBPLBOHNSYTCP-VWLOTQADSA-N
MW481.55 g/mol
LogP5.81
Rot. Bonds7

About (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 129137933) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID129137933
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name(2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1
InChIInChI=1S/C29H27N3O4/c1-19-22(20-8-3-2-4-9-20)10-7-11-23(19)28-31-24-16-21(26(35-15-13-30)17-27(24)36-28)18-32-14-6-5-12-25(32)29(33)34/h2-4,7-11,16-17,25H,5-6,12,14-15,18H2,1H3,(H,33,34)/t25-/m0/s1
InChIKeySIBPLBOHNSYTCP-VWLOTQADSA-N
XLogP5.81
TPSA99.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-Hydroxy-naphthalen-1-YL)-1,3-benzooxazol-6-OL
CID 4369550
US11572366, Example 11
CID 129138000
2-(6-Hydroxynaphthalen-1-yl)benzo(d)oxazol-6-ol
CID 10062042
2-(6-Hydroxynaphthalen-2-yl)benzo[d]oxazol-6-ol
CID 135449109
4-(6-Hydroxy-benzooxazol-2-yl)-benzene-1,3-diol
CID 135522275
Nocarbenzoxazole G
CID 137133304
2-Naphthalen-1-yl-benzooxazol-6-ol
CID 10244394
2-(4-Hydroxy-naphthalen-1-yl)-benzooxazol-6-ol
CID 135503567
1-[2-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]ethyl]piperidine-4-carboxylic acid
CID 70681688
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-4-carboxylic acid
CID 70685939
3-[4-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]piperidin-1-yl]propanoic acid
CID 70694327
1-[3-[2-[4-Phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propyl]piperidine-3-carboxylic acid
CID 70696411

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 129137933) is (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2ccccc2)cccc1-c1nc2cc(CN3CCCC[C@H]3C(=O)O)c(OCC#N)cc2o1.
What is the InChIKey of (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is SIBPLBOHNSYTCP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-19-22(20-8-3-2-4-9-20)10-7-11-23(19)28-31-24-16-21(26(35-15-13-30)17-27(24)36-28)18-32-14-6-5-12-25(32)29(33)34/h2-4,7-11,16-17,25H,5-6,12,14-15,18H2,1H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 481.55 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(cyanomethoxy)-2-(2-methyl-3-phenylphenyl)-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 129137933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).