N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide

C21H28N2O2S — CID 17012429

IUPACN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(c2cccs2)N2CCCCCC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-2-25-18-11-9-17(10-12-18)21(24)22-16-19(20-8-7-15-26-20)23-13-5-3-4-6-14-23/h7-12,15,19H,2-6,13-14,16H2,1H3,(H,22,24)
InChIKeyWJRJPYDRCUSMLW-UHFFFAOYSA-N
MW372.53 g/mol
LogP4.49
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide (PubChem CID 17012429) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
PubChem CID17012429
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NCC(c2cccs2)N2CCCCCC2)cc1
InChIInChI=1S/C21H28N2O2S/c1-2-25-18-11-9-17(10-12-18)21(24)22-16-19(20-8-7-15-26-20)23-13-5-3-4-6-14-23/h7-12,15,19H,2-6,13-14,16H2,1H3,(H,22,24)
InChIKeyWJRJPYDRCUSMLW-UHFFFAOYSA-N
XLogP4.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
CID 52984636
4-butoxy-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 35340992
3-ethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43843143
4-(2-methylpropoxy)-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 35123222
N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-4-propan-2-yloxybenzamide
CID 17012146
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
4-(difluoromethoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 46522609
4-(pyridin-4-ylmethoxy)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 36996936
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
CID 52984647
4-ethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931313
4-chloro-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34949920

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide (CID 17012429) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NCC(c2cccs2)N2CCCCCC2)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide?
The InChIKey is WJRJPYDRCUSMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-2-25-18-11-9-17(10-12-18)21(24)22-16-19(20-8-7-15-26-20)23-13-5-3-4-6-14-23/h7-12,15,19H,2-6,13-14,16H2,1H3,(H,22,24).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide?
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide has a molecular weight of 372.53 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide is sourced from PubChem (CID 17012429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).