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

C25H30N2OS — CID 121166153

IUPAC3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)NCc2cccnc2-c2cccs2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H30N2OS/c1-24(2,3)19-13-18(14-20(15-19)25(4,5)6)23(28)27-16-17-9-7-11-26-22(17)21-10-8-12-29-21/h7-15H,16H2,1-6H3,(H,27,28)
InChIKeyNHWKNIJKPZBNQT-UHFFFAOYSA-N
MW406.60 g/mol
LogP6.34
Rot. Bonds4

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

3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide (PubChem CID 121166153) 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-2-yl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
PubChem CID121166153
Molecular FormulaC25H30N2OS
Molecular Weight406.60 g/mol
Exact Mass406.21
IUPAC Name3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)NCc2cccnc2-c2cccs2)cc(C(C)(C)C)c1
InChIInChI=1S/C25H30N2OS/c1-24(2,3)19-13-18(14-20(15-19)25(4,5)6)23(28)27-16-17-9-7-11-26-22(17)21-10-8-12-29-21/h7-15H,16H2,1-6H3,(H,27,28)
InChIKeyNHWKNIJKPZBNQT-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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Related Compounds

3-methyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 121166266
4-acetamido-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 121166193
3,4-dichloro-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 121166236
3,4-dimethoxy-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 121166121
5-methyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]pyrazine-2-carboxamide
CID 121166239
4-(1,3-thiazol-2-yloxy)-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide
CID 121166290
5-methyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]-1,2-oxazole-4-carboxamide
CID 91625820
4-propyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]thiadiazole-5-carboxamide
CID 121166113
1-[(2-thiophen-2-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 91625850
5-tert-butyl-1-N,3-N-bis(thiophen-2-ylmethyl)benzene-1,3-dicarboxamide
CID 2801009
3-(2-methylphenyl)-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]propanamide
CID 121166173
1-cyclopentyl-3-[(2-thiophen-2-yl-3-pyridinyl)methyl]urea
CID 121166342

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide (CID 121166153) is 3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide is CC(C)(C)c1cc(C(=O)NCc2cccnc2-c2cccs2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide?
The InChIKey is NHWKNIJKPZBNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2OS/c1-24(2,3)19-13-18(14-20(15-19)25(4,5)6)23(28)27-16-17-9-7-11-26-22(17)21-10-8-12-29-21/h7-15H,16H2,1-6H3,(H,27,28).
What are the key properties of 3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-pyridinyl)methyl]benzamide?
3,5-ditert-butyl-N-[(2-thiophen-2-yl-3-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-2-yl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 121166153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).