4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide

C21H22N2OS — CID 91630658

IUPAC4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cc1
InChIInChI=1S/C21H22N2OS/c1-21(2,3)18-8-6-16(7-9-18)20(24)23-13-15-11-17(14-22-12-15)19-5-4-10-25-19/h4-12,14H,13H2,1-3H3,(H,23,24)
InChIKeyAFAQULVUSQBWJC-UHFFFAOYSA-N
MW350.49 g/mol
LogP5.04
Rot. Bonds4

About 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide

4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide (PubChem CID 91630658) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide
PubChem CID91630658
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cc1
InChIInChI=1S/C21H22N2OS/c1-21(2,3)18-8-6-16(7-9-18)20(24)23-13-15-11-17(14-22-12-15)19-5-4-10-25-19/h4-12,14H,13H2,1-3H3,(H,23,24)
InChIKeyAFAQULVUSQBWJC-UHFFFAOYSA-N
XLogP5.04
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-thiophen-2-yl-3-pyridinyl)methyl]-3-(trifluoromethoxy)benzamide
CID 91817311
1-(2-methoxyethyl)-3-[(5-thiophen-2-yl-3-pyridinyl)methyl]urea
CID 91630690
N-benzyl-4-thiophen-2-ylbenzamide
CID 3677900
N-propyl-5-thiophen-2-ylpyridine-3-carboxamide
CID 117083319
1-(2-methoxyphenyl)-3-[(5-thiophen-2-yl-3-pyridinyl)methyl]urea
CID 91630693
2-(2-methylphenoxy)-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]acetamide
CID 91630595
N-[[5-(furan-2-yl)-3-pyridinyl]methyl]-4-(trifluoromethyl)benzamide
CID 121197015
4-(4-methylphenyl)-N-[(5-thiophen-3-yl-3-pyridinyl)methyl]benzamide
CID 90627855
N-[(4-tert-butylphenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazole-2-carboxamide
CID 172709806
3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 121166153
4-N-(4-tert-butylphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047675
3-N-benzyl-5-N-(4-tert-butylphenyl)pyridine-3,5-dicarboxamide
CID 109105034

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide (CID 91630658) is 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide is CC(C)(C)c1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide?
The InChIKey is AFAQULVUSQBWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-21(2,3)18-8-6-16(7-9-18)20(24)23-13-15-11-17(14-22-12-15)19-5-4-10-25-19/h4-12,14H,13H2,1-3H3,(H,23,24).
What are the key properties of 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide?
4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide has a molecular weight of 350.49 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(5-thiophen-2-yl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 91630658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).