methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate

C31H34N2O5S — CID 66683724

IUPACmethyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CC(NC(=O)COc2ccccc2)CC1C1CCCCC1
InChIInChI=1S/C31H34N2O5S/c1-37-31(36)30-26(19-27(39-30)22-13-7-3-8-14-22)33-25(21-11-5-2-6-12-21)17-23(18-29(33)35)32-28(34)20-38-24-15-9-4-10-16-24/h3-4,7-10,13-16,19,21,23,25H,2,5-6,11-12,17-18,20H2,1H3,(H,32,34)
InChIKeyUCYIGXRZXWGUKB-UHFFFAOYSA-N
MW546.69 g/mol
LogP5.84
Rot. Bonds8

About methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate

methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate (PubChem CID 66683724) has the molecular formula C31H34N2O5S and a molecular weight of 546.69 g/mol. Its IUPAC name is methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate
PubChem CID66683724
Molecular FormulaC31H34N2O5S
Molecular Weight546.69 g/mol
Exact Mass546.22
IUPAC Namemethyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CC(NC(=O)COc2ccccc2)CC1C1CCCCC1
InChIInChI=1S/C31H34N2O5S/c1-37-31(36)30-26(19-27(39-30)22-13-7-3-8-14-22)33-25(21-11-5-2-6-12-21)17-23(18-29(33)35)32-28(34)20-38-24-15-9-4-10-16-24/h3-4,7-10,13-16,19,21,23,25H,2,5-6,11-12,17-18,20H2,1H3,(H,32,34)
InChIKeyUCYIGXRZXWGUKB-UHFFFAOYSA-N
XLogP5.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate (CID 66683724) is methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate is COC(=O)c1sc(-c2ccccc2)cc1N1C(=O)CC(NC(=O)COc2ccccc2)CC1C1CCCCC1.
What is the InChIKey of methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate?
The InChIKey is UCYIGXRZXWGUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O5S/c1-37-31(36)30-26(19-27(39-30)22-13-7-3-8-14-22)33-25(21-11-5-2-6-12-21)17-23(18-29(33)35)32-28(34)20-38-24-15-9-4-10-16-24/h3-4,7-10,13-16,19,21,23,25H,2,5-6,11-12,17-18,20H2,1H3,(H,32,34).
What are the key properties of methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate?
methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate has a molecular weight of 546.69 g/mol, XLogP of 5.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyclohexyl-6-oxo-4-[(2-phenoxyacetyl)amino]piperidin-1-yl]-5-phenylthiophene-2-carboxylate is sourced from PubChem (CID 66683724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).