N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide

C26H32N2OS — CID 177335615

IUPACN-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide
SMILESCN(CCCNC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)s1)Cc1ccccc1
InChIInChI=1S/C26H32N2OS/c1-26(2,3)22-13-11-21(12-14-22)23-15-16-24(30-23)25(29)27-17-8-18-28(4)19-20-9-6-5-7-10-20/h5-7,9-16H,8,17-19H2,1-4H3,(H,27,29)
InChIKeyWGAWJNQVUKUOQD-UHFFFAOYSA-N
MW420.62 g/mol
LogP5.96
Rot. Bonds8

About N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide

N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide (PubChem CID 177335615) has the molecular formula C26H32N2OS and a molecular weight of 420.62 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide
PubChem CID177335615
Molecular FormulaC26H32N2OS
Molecular Weight420.62 g/mol
Exact Mass420.22
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide
SMILESCN(CCCNC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)s1)Cc1ccccc1
InChIInChI=1S/C26H32N2OS/c1-26(2,3)22-13-11-21(12-14-22)23-15-16-24(30-23)25(29)27-17-8-18-28(4)19-20-9-6-5-7-10-20/h5-7,9-16H,8,17-19H2,1-4H3,(H,27,29)
InChIKeyWGAWJNQVUKUOQD-UHFFFAOYSA-N
XLogP5.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide (CID 177335615) is N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide is CN(CCCNC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)s1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide?
The InChIKey is WGAWJNQVUKUOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2OS/c1-26(2,3)22-13-11-21(12-14-22)23-15-16-24(30-23)25(29)27-17-8-18-28(4)19-20-9-6-5-7-10-20/h5-7,9-16H,8,17-19H2,1-4H3,(H,27,29).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide?
N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide has a molecular weight of 420.62 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-5-(4-tert-butylphenyl)thiophene-2-carboxamide is sourced from PubChem (CID 177335615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).