4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide

C18H22N2OS — CID 174503984

IUPAC4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide
SMILESO=C(Nc1ccsc1)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C18H22N2OS/c21-18(19-17-9-12-22-14-17)16-7-5-15(6-8-16)13-20-10-3-1-2-4-11-20/h5-9,12,14H,1-4,10-11,13H2,(H,19,21)
InChIKeyDKHZETZINKBCGE-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.38
Rot. Bonds4

About 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide

4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide (PubChem CID 174503984) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide
PubChem CID174503984
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide
SMILESO=C(Nc1ccsc1)c1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C18H22N2OS/c21-18(19-17-9-12-22-14-17)16-7-5-15(6-8-16)13-20-10-3-1-2-4-11-20/h5-9,12,14H,1-4,10-11,13H2,(H,19,21)
InChIKeyDKHZETZINKBCGE-UHFFFAOYSA-N
XLogP4.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluoropiperidin-1-yl)methyl]-N-thiophen-3-ylbenzamide
CID 174518113
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
4-(pyrazol-1-ylmethyl)-N-thiophen-3-ylbenzamide
CID 175249041
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
3-[[4-(piperidin-1-ylmethyl)benzoyl]amino]benzamide
CID 53281808
4-(azepan-1-ylmethyl)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzamide
CID 38099080
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
4-chloro-N-thiophen-3-ylbenzamide
CID 174503980
4-(azepan-1-ylmethyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]benzamide
CID 43922202
4-(1,3-dioxoisoindol-2-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108762001
N-cyclopropyl-4-(piperidin-1-ylmethyl)benzamide
CID 17407709

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide (CID 174503984) is 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide is O=C(Nc1ccsc1)c1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide?
The InChIKey is DKHZETZINKBCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c21-18(19-17-9-12-22-14-17)16-7-5-15(6-8-16)13-20-10-3-1-2-4-11-20/h5-9,12,14H,1-4,10-11,13H2,(H,19,21).
What are the key properties of 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide?
4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide has a molecular weight of 314.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-thiophen-3-ylbenzamide is sourced from PubChem (CID 174503984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).