N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine

C31H42N2S — CID 155536635

IUPACN-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine
SMILESCC(C)(C)c1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H42N2S/c1-30(2,3)25-11-7-23(8-12-25)28-19-27(21-33-20-22-15-17-32-18-16-22)34-29(28)24-9-13-26(14-10-24)31(4,5)6/h7-14,19,22,32-33H,15-18,20-21H2,1-6H3
InChIKeyWEJUPZWNBLRNHH-UHFFFAOYSA-N
MW474.76 g/mol
LogP7.77
Rot. Bonds6

About N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine

N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine (PubChem CID 155536635) has the molecular formula C31H42N2S and a molecular weight of 474.76 g/mol. Its IUPAC name is N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine.

Molecular Properties

Compound NameN-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine
PubChem CID155536635
Molecular FormulaC31H42N2S
Molecular Weight474.76 g/mol
Exact Mass474.31
IUPAC NameN-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine
SMILESCC(C)(C)c1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H42N2S/c1-30(2,3)25-11-7-23(8-12-25)28-19-27(21-33-20-22-15-17-32-18-16-22)34-29(28)24-9-13-26(14-10-24)31(4,5)6/h7-14,19,22,32-33H,15-18,20-21H2,1-6H3
InChIKeyWEJUPZWNBLRNHH-UHFFFAOYSA-N
XLogP7.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine?
The IUPAC name of N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine (CID 155536635) is N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine.
What is the SMILES notation for N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine?
The canonical SMILES for N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine is CC(C)(C)c1ccc(-c2cc(CNCC3CCNCC3)sc2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine?
The InChIKey is WEJUPZWNBLRNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2S/c1-30(2,3)25-11-7-23(8-12-25)28-19-27(21-33-20-22-15-17-32-18-16-22)34-29(28)24-9-13-26(14-10-24)31(4,5)6/h7-14,19,22,32-33H,15-18,20-21H2,1-6H3.
What are the key properties of N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine?
N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine has a molecular weight of 474.76 g/mol, XLogP of 7.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,5-bis(4-tert-butylphenyl)thiophen-2-yl]methyl]-1-piperidin-4-ylmethanamine is sourced from PubChem (CID 155536635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).