5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide

C31H34N2O2S — CID 155565651

IUPAC5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(-c3ccoc3)cc2)cc1
InChIInChI=1S/C31H34N2O2S/c1-31(2,3)26-10-8-24(9-11-26)29-27(23-6-4-22(5-7-23)25-14-17-35-20-25)18-28(36-29)30(34)33-19-21-12-15-32-16-13-21/h4-11,14,17-18,20-21,32H,12-13,15-16,19H2,1-3H3,(H,33,34)
InChIKeyCBKTXKFOPCUYLS-UHFFFAOYSA-N
MW498.69 g/mol
LogP7.37
Rot. Bonds6

About 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide

5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 155565651) has the molecular formula C31H34N2O2S and a molecular weight of 498.69 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
PubChem CID155565651
Molecular FormulaC31H34N2O2S
Molecular Weight498.69 g/mol
Exact Mass498.23
IUPAC Name5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(-c3ccoc3)cc2)cc1
InChIInChI=1S/C31H34N2O2S/c1-31(2,3)26-10-8-24(9-11-26)29-27(23-6-4-22(5-7-23)25-14-17-35-20-25)18-28(36-29)30(34)33-19-21-12-15-32-16-13-21/h4-11,14,17-18,20-21,32H,12-13,15-16,19H2,1-3H3,(H,33,34)
InChIKeyCBKTXKFOPCUYLS-UHFFFAOYSA-N
XLogP7.37
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide (CID 155565651) is 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide is CC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(-c3ccoc3)cc2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is CBKTXKFOPCUYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2S/c1-31(2,3)26-10-8-24(9-11-26)29-27(23-6-4-22(5-7-23)25-14-17-35-20-25)18-28(36-29)30(34)33-19-21-12-15-32-16-13-21/h4-11,14,17-18,20-21,32H,12-13,15-16,19H2,1-3H3,(H,33,34).
What are the key properties of 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 498.69 g/mol, XLogP of 7.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-[4-(furan-3-yl)phenyl]-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 155565651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).