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

C28H35N3OS — CID 155565190

IUPAC4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(CN)cc2)cc1
InChIInChI=1S/C28H35N3OS/c1-28(2,3)23-10-8-22(9-11-23)26-24(21-6-4-19(17-29)5-7-21)16-25(33-26)27(32)31-18-20-12-14-30-15-13-20/h4-11,16,20,30H,12-15,17-18,29H2,1-3H3,(H,31,32)
InChIKeyJKBJLIJUEVIXHE-UHFFFAOYSA-N
MW461.68 g/mol
LogP5.57
Rot. Bonds6

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

4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 155565190) has the molecular formula C28H35N3OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
PubChem CID155565190
Molecular FormulaC28H35N3OS
Molecular Weight461.68 g/mol
Exact Mass461.25
IUPAC Name4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide
SMILESCC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(CN)cc2)cc1
InChIInChI=1S/C28H35N3OS/c1-28(2,3)23-10-8-22(9-11-23)26-24(21-6-4-19(17-29)5-7-21)16-25(33-26)27(32)31-18-20-12-14-30-15-13-20/h4-11,16,20,30H,12-15,17-18,29H2,1-3H3,(H,31,32)
InChIKeyJKBJLIJUEVIXHE-UHFFFAOYSA-N
XLogP5.57
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide (CID 155565190) is 4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide is CC(C)(C)c1ccc(-c2sc(C(=O)NCC3CCNCC3)cc2-c2ccc(CN)cc2)cc1.
What is the InChIKey of 4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is JKBJLIJUEVIXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3OS/c1-28(2,3)23-10-8-22(9-11-23)26-24(21-6-4-19(17-29)5-7-21)16-25(33-26)27(32)31-18-20-12-14-30-15-13-20/h4-11,16,20,30H,12-15,17-18,29H2,1-3H3,(H,31,32).
What are the key properties of 4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide?
4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 461.68 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)phenyl]-5-(4-tert-butylphenyl)-N-(piperidin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 155565190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).