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

C19H24Cl2N2OS — CID 52984491

IUPACN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride
SMILESCl.O=C(NCC(c1cccs1)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2OS.ClH/c20-16-9-7-15(8-10-16)19(23)21-14-17(18-6-5-13-24-18)22-11-3-1-2-4-12-22;/h5-10,13,17H,1-4,11-12,14H2,(H,21,23);1H
InChIKeySXYMZMPCVYQCOX-UHFFFAOYSA-N
MW399.39 g/mol
LogP5.17
Rot. Bonds5

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

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride (PubChem CID 52984491) has the molecular formula C19H24Cl2N2OS and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride
PubChem CID52984491
Molecular FormulaC19H24Cl2N2OS
Molecular Weight399.39 g/mol
Exact Mass398.10
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride
SMILESCl.O=C(NCC(c1cccs1)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2OS.ClH/c20-16-9-7-15(8-10-16)19(23)21-14-17(18-6-5-13-24-18)22-11-3-1-2-4-12-22;/h5-10,13,17H,1-4,11-12,14H2,(H,21,23);1H
InChIKeySXYMZMPCVYQCOX-UHFFFAOYSA-N
XLogP5.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.39
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34949920
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-fluorobenzamide;hydrochloride
CID 52984653
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
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
CID 52984647
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride
CID 52984654
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006512
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
3-chloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34951917
4-chloro-N-[1-oxo-1-[(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)amino]propan-2-yl]benzamide
CID 112765121
4-phenyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 42917071
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
CID 52984636

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride (CID 52984491) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride is Cl.O=C(NCC(c1cccs1)N1CCCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride?
The InChIKey is SXYMZMPCVYQCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2OS.ClH/c20-16-9-7-15(8-10-16)19(23)21-14-17(18-6-5-13-24-18)22-11-3-1-2-4-12-22;/h5-10,13,17H,1-4,11-12,14H2,(H,21,23);1H.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride?
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride has a molecular weight of 399.39 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride is sourced from PubChem (CID 52984491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).