3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid

C17H20N2O2S — CID 142679209

IUPAC3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCN1CCC(Nc2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C17H20N2O2S/c1-19-9-7-13(8-10-19)18-14-11-15(22-16(14)17(20)21)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3,(H,20,21)
InChIKeyWMAHGKQIUAHYRM-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.62
Rot. Bonds4

About 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid

3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 142679209) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID142679209
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCN1CCC(Nc2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C17H20N2O2S/c1-19-9-7-13(8-10-19)18-14-11-15(22-16(14)17(20)21)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3,(H,20,21)
InChIKeyWMAHGKQIUAHYRM-UHFFFAOYSA-N
XLogP3.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexylamino)-5-phenylthiophene-2-carboxylic acid
CID 22496289
methyl 3-[(1-benzoyloxypiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate
CID 163453538
methyl 3-amino-5-phenylthiophene-2-carboxylate;3-[(4-methylcyclohexanecarbonyl)-piperidin-1-ium-4-ylamino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;methyl 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylate;chloride
CID 160556316
2-[(2-carboxy-5-phenylthiophen-3-yl)amino]-2-oxoacetate
CID 59871706
4-methyl-2-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 62709432
methyl 2-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43139508
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
4-methyl-N-(1-methylpiperidin-4-yl)-5-phenylthiophene-2-carboxamide
CID 25236677
N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;dihydrochloride
CID 161146408
N-methyl-2-[2-[(1-methylpiperidin-4-yl)amino]phenyl]acetamide
CID 43692186
3-[(2,6-difluorobenzoyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 23602083
N,2-dimethyl-3-[(1-methylpiperidin-4-yl)amino]benzamide
CID 43734523

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid (CID 142679209) is 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid is CN1CCC(Nc2cc(-c3ccccc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is WMAHGKQIUAHYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-19-9-7-13(8-10-19)18-14-11-15(22-16(14)17(20)21)12-5-3-2-4-6-12/h2-6,11,13,18H,7-10H2,1H3,(H,20,21).
What are the key properties of 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 316.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-4-yl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 142679209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).