1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid

C19H20N2O2S — CID 167833450

IUPAC1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid
SMILESCc1cccc(C2(C(=O)O)CCN(Cc3cc(C#N)cs3)CC2)c1
InChIInChI=1S/C19H20N2O2S/c1-14-3-2-4-16(9-14)19(18(22)23)5-7-21(8-6-19)12-17-10-15(11-20)13-24-17/h2-4,9-10,13H,5-8,12H2,1H3,(H,22,23)
InChIKeyMBVOFQQTEOYQIR-UHFFFAOYSA-N
MW340.45 g/mol
LogP3.55
Rot. Bonds4

About 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid

1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid (PubChem CID 167833450) has the molecular formula C19H20N2O2S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid
PubChem CID167833450
Molecular FormulaC19H20N2O2S
Molecular Weight340.45 g/mol
Exact Mass340.12
IUPAC Name1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid
SMILESCc1cccc(C2(C(=O)O)CCN(Cc3cc(C#N)cs3)CC2)c1
InChIInChI=1S/C19H20N2O2S/c1-14-3-2-4-16(9-14)19(18(22)23)5-7-21(8-6-19)12-17-10-15(11-20)13-24-17/h2-4,9-10,13H,5-8,12H2,1H3,(H,22,23)
InChIKeyMBVOFQQTEOYQIR-UHFFFAOYSA-N
XLogP3.55
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methylphenyl)-1-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 167752557
1-[1-(3-methylphenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168328
1-(3-cyanophenyl)cyclohexane-1-carboxylic acid
CID 117330593
5-[(4-methyl-4-phenylpiperidin-1-yl)methyl]thiophene-3-carboxamide
CID 136519631
1-(3-methylphenyl)cyclopent-3-ene-1-carboxylic acid
CID 65353598
1-[(3-methyl-1,2-thiazol-5-yl)methyl]-4-phenylpiperidine-4-carboxamide
CID 136558589
1-(furan-3-ylmethyl)-4-phenylpiperidine-4-carboxylic acid
CID 65072209
[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-[1-(3-methylphenyl)cyclopropyl]methanone
CID 56818470
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenylpiperidine-4-carboxylate
CID 75421629
1-[1-(3-methylphenyl)cyclopropyl]butan-1-one
CID 142382203
1-[(2-fluorophenyl)methyl]-4-phenylpiperidine-4-carboxylic acid
CID 91252279
(3S,4S)-4-benzyl-3-hydroxy-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]piperidine-4-carboxylic acid
CID 135107704

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid (CID 167833450) is 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid is Cc1cccc(C2(C(=O)O)CCN(Cc3cc(C#N)cs3)CC2)c1.
What is the InChIKey of 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid?
The InChIKey is MBVOFQQTEOYQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2S/c1-14-3-2-4-16(9-14)19(18(22)23)5-7-21(8-6-19)12-17-10-15(11-20)13-24-17/h2-4,9-10,13H,5-8,12H2,1H3,(H,22,23).
What are the key properties of 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid?
1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid has a molecular weight of 340.45 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanothiophen-2-yl)methyl]-4-(3-methylphenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 167833450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).