3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid

C25H33N2O3S+ — CID 22496326

IUPAC3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CC[NH2+]CC2)c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C25H32N2O3S/c1-17-7-9-20(10-8-17)24(28)27(16-18-11-13-26-14-12-18)21-15-22(31-23(21)25(29)30)19-5-3-2-4-6-19/h2-6,15,17-18,20,26H,7-14,16H2,1H3,(H,29,30)/p+1
InChIKeyDZVLKAJKYNNNNP-UHFFFAOYSA-O
MW441.62 g/mol
LogP4.25
Rot. Bonds6

About 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 22496326) has the molecular formula C25H33N2O3S+ and a molecular weight of 441.62 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID22496326
Molecular FormulaC25H33N2O3S+
Molecular Weight441.62 g/mol
Exact Mass441.22
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(CC2CC[NH2+]CC2)c2cc(-c3ccccc3)sc2C(=O)O)CC1
InChIInChI=1S/C25H32N2O3S/c1-17-7-9-20(10-8-17)24(28)27(16-18-11-13-26-14-12-18)21-15-22(31-23(21)25(29)30)19-5-3-2-4-6-19/h2-6,15,17-18,20,26H,7-14,16H2,1H3,(H,29,30)/p+1
InChIKeyDZVLKAJKYNNNNP-UHFFFAOYSA-O
XLogP4.25
TPSA74.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 58664441
CID 58664441
3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride
CID 10480756
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophene-2-carboxylic acid
CID 503536
3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945104
CID 59752348
CID 59752348
(2,2,2-trifluoroacetyl) 3-[(4-methylcyclohexanecarbonyl)-(piperidin-3-ylmethyl)amino]-5-phenylthiophene-2-carboxylate
CID 87449832
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 58664427
3-[[4-(hydroxymethylimino)cyclohexyl]-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080399
3-[(4-methylcyclohexanecarbonyl)-(2-morpholin-4-yl-2-oxoethyl)amino]-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid
CID 66652412
3-[(4-methylcyclohexanecarbonyl)-(1-phenylpiperidin-1-ium-4-yl)amino]-5-phenylthiophene-2-carboxylic acid chloride
CID 142679198
3-[(4-cyanocyclohexyl)methyl-(4-methylcyclohexanecarbonyl)amino]-5-(cyclohexen-1-yl)thiophene-2-carboxylic acid;ethane
CID 143324593
5-(3-fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-(1-methylpiperidin-4-yl)amino]thiophene-2-carboxylic acid;hydrochloride
CID 10005962

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid (CID 22496326) is 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid is CC1CCC(C(=O)N(CC2CC[NH2+]CC2)c2cc(-c3ccccc3)sc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is DZVLKAJKYNNNNP-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N2O3S/c1-17-7-9-20(10-8-17)24(28)27(16-18-11-13-26-14-12-18)21-15-22(31-23(21)25(29)30)19-5-3-2-4-6-19/h2-6,15,17-18,20,26H,7-14,16H2,1H3,(H,29,30)/p+1.
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 441.62 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 22496326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).