4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide

C20H26N2OS — CID 67161069

IUPAC4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide
SMILESCC1(C)CCC(NCc2cc(-c3ccc(C(N)=O)cc3)cs2)CC1
InChIInChI=1S/C20H26N2OS/c1-20(2)9-7-17(8-10-20)22-12-18-11-16(13-24-18)14-3-5-15(6-4-14)19(21)23/h3-6,11,13,17,22H,7-10,12H2,1-2H3,(H2,21,23)
InChIKeyAGLLUKDGBDSZRH-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.57
Rot. Bonds5

About 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide

4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide (PubChem CID 67161069) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide
PubChem CID67161069
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide
SMILESCC1(C)CCC(NCc2cc(-c3ccc(C(N)=O)cc3)cs2)CC1
InChIInChI=1S/C20H26N2OS/c1-20(2)9-7-17(8-10-20)22-12-18-11-16(13-24-18)14-3-5-15(6-4-14)19(21)23/h3-6,11,13,17,22H,7-10,12H2,1-2H3,(H2,21,23)
InChIKeyAGLLUKDGBDSZRH-UHFFFAOYSA-N
XLogP4.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide?
The IUPAC name of 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide (CID 67161069) is 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide.
What is the SMILES notation for 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide?
The canonical SMILES for 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide is CC1(C)CCC(NCc2cc(-c3ccc(C(N)=O)cc3)cs2)CC1.
What is the InChIKey of 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide?
The InChIKey is AGLLUKDGBDSZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-20(2)9-7-17(8-10-20)22-12-18-11-16(13-24-18)14-3-5-15(6-4-14)19(21)23/h3-6,11,13,17,22H,7-10,12H2,1-2H3,(H2,21,23).
What are the key properties of 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide?
4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide has a molecular weight of 342.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(4,4-dimethylcyclohexyl)amino]methyl]thiophen-3-yl]benzamide is sourced from PubChem (CID 67161069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).