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

C26H35ClN2O3S — CID 10480756

IUPAC3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride
SMILESCC1CCC(C(=O)N(CC2CCCN(C)C2)c2cc(-c3ccccc3)sc2C(=O)O)CC1.Cl
InChIInChI=1S/C26H34N2O3S.ClH/c1-18-10-12-21(13-11-18)25(29)28(17-19-7-6-14-27(2)16-19)22-15-23(32-24(22)26(30)31)20-8-4-3-5-9-20;/h3-5,8-9,15,18-19,21H,6-7,10-14,16-17H2,1-2H3,(H,30,31);1H
InChIKeyRMBWJGVOSPVWGB-UHFFFAOYSA-N
MW491.10 g/mol
LogP6.04
Rot. Bonds6

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

3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride (PubChem CID 10480756) has the molecular formula C26H35ClN2O3S and a molecular weight of 491.10 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride
PubChem CID10480756
Molecular FormulaC26H35ClN2O3S
Molecular Weight491.10 g/mol
Exact Mass490.21
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride
SMILESCC1CCC(C(=O)N(CC2CCCN(C)C2)c2cc(-c3ccccc3)sc2C(=O)O)CC1.Cl
InChIInChI=1S/C26H34N2O3S.ClH/c1-18-10-12-21(13-11-18)25(29)28(17-19-7-6-14-27(2)16-19)22-15-23(32-24(22)26(30)31)20-8-4-3-5-9-20;/h3-5,8-9,15,18-19,21H,6-7,10-14,16-17H2,1-2H3,(H,30,31);1H
InChIKeyRMBWJGVOSPVWGB-UHFFFAOYSA-N
XLogP6.04
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.10
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride (CID 10480756) is 3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride is CC1CCC(C(=O)N(CC2CCCN(C)C2)c2cc(-c3ccccc3)sc2C(=O)O)CC1.Cl.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride?
The InChIKey is RMBWJGVOSPVWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S.ClH/c1-18-10-12-21(13-11-18)25(29)28(17-19-7-6-14-27(2)16-19)22-15-23(32-24(22)26(30)31)20-8-4-3-5-9-20;/h3-5,8-9,15,18-19,21H,6-7,10-14,16-17H2,1-2H3,(H,30,31);1H.
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride?
3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride has a molecular weight of 491.10 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-[(1-methylpiperidin-3-yl)methyl]amino]-5-phenylthiophene-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 10480756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).