3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride

C88H107ClN6O9S3 — CID 157389300

IUPAC3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CC[NH+](Cc3ccccc3)CC2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(Cc2ccccc2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1.[Cl-]
InChIInChI=1S/C32H38N2O3S.C31H36N2O3S.C25H32N2O3S.ClH/c1-23-13-15-26(16-14-23)31(35)34(27-17-19-33(20-18-27)22-24-9-5-3-6-10-24)28-21-29(25-11-7-4-8-12-25)38-30(28)32(36)37-2;1-22-12-14-25(15-13-22)30(34)33(26-16-18-32(19-17-26)21-23-8-4-2-5-9-23)27-20-28(37-29(27)31(35)36)24-10-6-3-7-11-24;1-17-8-10-19(11-9-17)24(28)27(20-12-14-26-15-13-20)21-16-22(18-6-4-3-5-7-18)31-23(21)25(29)30-2;/h3-12,21,23,26-27H,13-20,22H2,1-2H3;2-11,20,22,25-26H,12-19,21H2,1H3,(H,35,36);3-7,16-17,19-20,26H,8-15H2,1-2H3;1H
InChIKeyFOXCTOHNBNTHGL-UHFFFAOYSA-N
MW1524.51 g/mol
LogP14.66
Rot. Bonds19

About 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride

3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride (PubChem CID 157389300) has the molecular formula C88H107ClN6O9S3 and a molecular weight of 1524.51 g/mol. Its IUPAC name is 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride.

Molecular Properties

Compound Name3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride
PubChem CID157389300
Molecular FormulaC88H107ClN6O9S3
Molecular Weight1524.51 g/mol
Exact Mass1522.70
IUPAC Name3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CC[NH+](Cc3ccccc3)CC2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(Cc2ccccc2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1.[Cl-]
InChIInChI=1S/C32H38N2O3S.C31H36N2O3S.C25H32N2O3S.ClH/c1-23-13-15-26(16-14-23)31(35)34(27-17-19-33(20-18-27)22-24-9-5-3-6-10-24)28-21-29(25-11-7-4-8-12-25)38-30(28)32(36)37-2;1-22-12-14-25(15-13-22)30(34)33(26-16-18-32(19-17-26)21-23-8-4-2-5-9-23)27-20-28(37-29(27)31(35)36)24-10-6-3-7-11-24;1-17-8-10-19(11-9-17)24(28)27(20-12-14-26-15-13-20)21-16-22(18-6-4-3-5-7-18)31-23(21)25(29)30-2;/h3-12,21,23,26-27H,13-20,22H2,1-2H3;2-11,20,22,25-26H,12-19,21H2,1H3,(H,35,36);3-7,16-17,19-20,26H,8-15H2,1-2H3;1H
InChIKeyFOXCTOHNBNTHGL-UHFFFAOYSA-N
XLogP14.66
TPSA170.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001524.51
LogP ≤ 514.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride?
The IUPAC name of 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride (CID 157389300) is 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride.
What is the SMILES notation for 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride?
The canonical SMILES for 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride is CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2CC[NH+](Cc3ccccc3)CC2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCN(Cc2ccccc2)CC1.COC(=O)c1sc(-c2ccccc2)cc1N(C(=O)C1CCC(C)CC1)C1CCNCC1.[Cl-].
What is the InChIKey of 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride?
The InChIKey is FOXCTOHNBNTHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O3S.C31H36N2O3S.C25H32N2O3S.ClH/c1-23-13-15-26(16-14-23)31(35)34(27-17-19-33(20-18-27)22-24-9-5-3-6-10-24)28-21-29(25-11-7-4-8-12-25)38-30(28)32(36)37-2;1-22-12-14-25(15-13-22)30(34)33(26-16-18-32(19-17-26)21-23-8-4-2-5-9-23)27-20-28(37-29(27)31(35)36)24-10-6-3-7-11-24;1-17-8-10-19(11-9-17)24(28)27(20-12-14-26-15-13-20)21-16-22(18-6-4-3-5-7-18)31-23(21)25(29)30-2;/h3-12,21,23,26-27H,13-20,22H2,1-2H3;2-11,20,22,25-26H,12-19,21H2,1H3,(H,35,36);3-7,16-17,19-20,26H,8-15H2,1-2H3;1H.
What are the key properties of 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride?
3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride has a molecular weight of 1524.51 g/mol, XLogP of 14.66, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzylpiperidin-1-ium-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid;methyl 3-[(1-benzylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate;methyl 3-[(4-methylcyclohexanecarbonyl)-piperidin-4-ylamino]-5-phenylthiophene-2-carboxylate;chloride is sourced from PubChem (CID 157389300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).