4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide

C31H40N2OS — CID 155528818

IUPAC4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H40N2OS/c1-30(2,3)24-11-7-22(8-12-24)26-19-27(29(34)33-20-21-15-17-32-18-16-21)35-28(26)23-9-13-25(14-10-23)31(4,5)6/h7-14,19,21,32H,15-18,20H2,1-6H3,(H,33,34)
InChIKeyOFPZHXYUPDUZJX-UHFFFAOYSA-N
MW488.74 g/mol
LogP7.41
Rot. Bonds5

About 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide

4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 155528818) has the molecular formula C31H40N2OS and a molecular weight of 488.74 g/mol. Its IUPAC name is 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
PubChem CID155528818
Molecular FormulaC31H40N2OS
Molecular Weight488.74 g/mol
Exact Mass488.29
IUPAC Name4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2cc(C(=O)NCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H40N2OS/c1-30(2,3)24-11-7-22(8-12-24)26-19-27(29(34)33-20-21-15-17-32-18-16-21)35-28(26)23-9-13-25(14-10-23)31(4,5)6/h7-14,19,21,32H,15-18,20H2,1-6H3,(H,33,34)
InChIKeyOFPZHXYUPDUZJX-UHFFFAOYSA-N
XLogP7.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide (CID 155528818) is 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide is CC(C)(C)c1ccc(-c2cc(C(=O)NCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is OFPZHXYUPDUZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2OS/c1-30(2,3)24-11-7-22(8-12-24)26-19-27(29(34)33-20-21-15-17-32-18-16-21)35-28(26)23-9-13-25(14-10-23)31(4,5)6/h7-14,19,21,32H,15-18,20H2,1-6H3,(H,33,34).
What are the key properties of 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 488.74 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 155528818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).