4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid

C26H24Cl2N2O5S — CID 22496347

IUPAC4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(CC1CCN(C(=O)O)CC1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl2N2O5S/c1-35-25(32)23-21(14-22(36-23)17-5-3-2-4-6-17)30(15-16-9-11-29(12-10-16)26(33)34)24(31)19-8-7-18(27)13-20(19)28/h2-8,13-14,16H,9-12,15H2,1H3,(H,33,34)
InChIKeyBFVVUBFOEPELOC-UHFFFAOYSA-N
MW547.46 g/mol
LogP6.55
Rot. Bonds6

About 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid

4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 22496347) has the molecular formula C26H24Cl2N2O5S and a molecular weight of 547.46 g/mol. Its IUPAC name is 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID22496347
Molecular FormulaC26H24Cl2N2O5S
Molecular Weight547.46 g/mol
Exact Mass546.08
IUPAC Name4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N(CC1CCN(C(=O)O)CC1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H24Cl2N2O5S/c1-35-25(32)23-21(14-22(36-23)17-5-3-2-4-6-17)30(15-16-9-11-29(12-10-16)26(33)34)24(31)19-8-7-18(27)13-20(19)28/h2-8,13-14,16H,9-12,15H2,1H3,(H,33,34)
InChIKeyBFVVUBFOEPELOC-UHFFFAOYSA-N
XLogP6.55
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]piperidine-1-carboxylic acid
CID 22496247
3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 10028035
methyl 3-[(2,4-dichlorobenzoyl)-(2-methoxyethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylate
CID 71104160
3-[(2,4-dichlorobenzoyl)-(1,3-thiazol-5-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 71080242
[3-[(1-carbamimidoylpiperidin-4-yl)-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68798302
[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68799403
[(2R)-2-[(2-carboxy-5-phenylthiophen-3-yl)-(2,4-dichlorobenzoyl)amino]cyclohexyl]azanium chloride
CID 159731605
methyl 3-amino-5-phenylthiophene-2-carboxylate;methyl 3-[(2,4-dichlorobenzoyl)amino]-5-phenylthiophene-2-carboxylate
CID 157100937
methyl 3-[(1-acetylpiperidin-4-yl)-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylate
CID 59752293
methyl 3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-furo[3,2-b]pyridin-2-ylphenyl)thiophene-2-carboxylate
CID 71104254
3-[(4-methylcyclohexanecarbonyl)-(piperidin-1-ium-4-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
CID 22496326
CID 58664441
CID 58664441

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid (CID 22496347) is 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid is COC(=O)c1sc(-c2ccccc2)cc1N(CC1CCN(C(=O)O)CC1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is BFVVUBFOEPELOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5S/c1-35-25(32)23-21(14-22(36-23)17-5-3-2-4-6-17)30(15-16-9-11-29(12-10-16)26(33)34)24(31)19-8-7-18(27)13-20(19)28/h2-8,13-14,16H,9-12,15H2,1H3,(H,33,34).
What are the key properties of 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid?
4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 547.46 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dichlorobenzoyl)-(2-methoxycarbonyl-5-phenylthiophen-3-yl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22496347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).