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

C25H30N2OS — CID 121165766

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)NCc2ccnc(-c3ccsc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H30N2OS/c1-24(2,3)20-12-19(13-21(14-20)25(4,5)6)23(28)27-15-17-7-9-26-22(11-17)18-8-10-29-16-18/h7-14,16H,15H2,1-6H3,(H,27,28)
InChIKeyHZMUAZIPYVTUIV-UHFFFAOYSA-N
MW406.60 g/mol
LogP6.34
Rot. Bonds4

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

3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide (PubChem CID 121165766) has the molecular formula C25H30N2OS and a molecular weight of 406.60 g/mol. Its IUPAC name is 3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide
PubChem CID121165766
Molecular FormulaC25H30N2OS
Molecular Weight406.60 g/mol
Exact Mass406.21
IUPAC Name3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)NCc2ccnc(-c3ccsc3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H30N2OS/c1-24(2,3)20-12-19(13-21(14-20)25(4,5)6)23(28)27-15-17-7-9-26-22(11-17)18-8-10-29-16-18/h7-14,16H,15H2,1-6H3,(H,27,28)
InChIKeyHZMUAZIPYVTUIV-UHFFFAOYSA-N
XLogP6.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.60
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide?
The IUPAC name of 3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide (CID 121165766) is 3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide?
The canonical SMILES for 3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide is CC(C)(C)c1cc(C(=O)NCc2ccnc(-c3ccsc3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide?
The InChIKey is HZMUAZIPYVTUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2OS/c1-24(2,3)20-12-19(13-21(14-20)25(4,5)6)23(28)27-15-17-7-9-26-22(11-17)18-8-10-29-16-18/h7-14,16H,15H2,1-6H3,(H,27,28).
What are the key properties of 3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide?
3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide has a molecular weight of 406.60 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzamide is sourced from PubChem (CID 121165766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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