1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

C25H27NO2S — CID 4023938

IUPAC1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)s1
InChIInChI=1S/C25H27NO2S/c1-2-21-15-16-23(29-21)24(26-17-7-6-10-22(26)25(27)28)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-5,8-9,11-16,22,24H,2,6-7,10,17H2,1H3,(H,27,28)
InChIKeyJBIUWEXMQMPWFZ-UHFFFAOYSA-N
MW405.56 g/mol
LogP6.01
Rot. Bonds6

About 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4023938) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4023938
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC Name1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCCc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)s1
InChIInChI=1S/C25H27NO2S/c1-2-21-15-16-23(29-21)24(26-17-7-6-10-22(26)25(27)28)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-5,8-9,11-16,22,24H,2,6-7,10,17H2,1H3,(H,27,28)
InChIKeyJBIUWEXMQMPWFZ-UHFFFAOYSA-N
XLogP6.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3917885
1-[(5-bromothiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4262493
1-[(4-ethylphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4557631
1-[(5-ethylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 3979426
1-[(5-ethylthiophen-2-yl)-(furan-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4297332
1-[(5-bromothiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 4652876
1-[(4-ethoxyphenyl)-(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5219331
1-[(4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]piperidine-2-carboxylic acid
CID 3368599
1-[(2,4-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 3954892
1-[(3-ethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4291092
1-[(4-ethylphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4011103
1-[(4-phenylphenyl)-pyridin-2-ylmethyl]piperidine-2-carboxylic acid
CID 4589544

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid (CID 4023938) is 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is CCc1ccc(C(c2ccc(-c3ccccc3)cc2)N2CCCCC2C(=O)O)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is JBIUWEXMQMPWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-2-21-15-16-23(29-21)24(26-17-7-6-10-22(26)25(27)28)20-13-11-19(12-14-20)18-8-4-3-5-9-18/h3-5,8-9,11-16,22,24H,2,6-7,10,17H2,1H3,(H,27,28).
What are the key properties of 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 405.56 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4023938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).