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

C21H29ClN2O2S — CID 52984636

IUPACN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
SMILESCCOc1ccc(C(=O)NCC(c2cccs2)N2CCCCCC2)cc1.Cl
InChIInChI=1S/C21H28N2O2S.ClH/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);1H
InChIKeyRQWUOOGKUZVDSS-UHFFFAOYSA-N
MW409.00 g/mol
LogP4.92
Rot. Bonds7

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

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride (PubChem CID 52984636) has the molecular formula C21H29ClN2O2S and a molecular weight of 409.00 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
PubChem CID52984636
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.00 g/mol
Exact Mass408.16
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
SMILESCCOc1ccc(C(=O)NCC(c2cccs2)N2CCCCCC2)cc1.Cl
InChIInChI=1S/C21H28N2O2S.ClH/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);1H
InChIKeyRQWUOOGKUZVDSS-UHFFFAOYSA-N
XLogP4.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 54.92
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
CID 17012429
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-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
CID 52984647
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-fluorobenzamide;hydrochloride
CID 52984653
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride
CID 52984491
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride (CID 52984636) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride is CCOc1ccc(C(=O)NCC(c2cccs2)N2CCCCCC2)cc1.Cl.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride?
The InChIKey is RQWUOOGKUZVDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S.ClH/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);1H.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride?
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride has a molecular weight of 409.00 g/mol, XLogP of 4.92, 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;hydrochloride is sourced from PubChem (CID 52984636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).