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

C23H33ClN2OS — CID 52984647

IUPACN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NCC(c2cccs2)N2CCCCCC2)cc1.Cl
InChIInChI=1S/C23H32N2OS.ClH/c1-23(2,3)19-12-10-18(11-13-19)22(26)24-17-20(21-9-8-16-27-21)25-14-6-4-5-7-15-25;/h8-13,16,20H,4-7,14-15,17H2,1-3H3,(H,24,26);1H
InChIKeyDAAMCZLOMRPQKJ-UHFFFAOYSA-N
MW421.05 g/mol
LogP5.81
Rot. Bonds5

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

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride (PubChem CID 52984647) has the molecular formula C23H33ClN2OS and a molecular weight of 421.05 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
PubChem CID52984647
Molecular FormulaC23H33ClN2OS
Molecular Weight421.05 g/mol
Exact Mass420.20
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride
SMILESCC(C)(C)c1ccc(C(=O)NCC(c2cccs2)N2CCCCCC2)cc1.Cl
InChIInChI=1S/C23H32N2OS.ClH/c1-23(2,3)19-12-10-18(11-13-19)22(26)24-17-20(21-9-8-16-27-21)25-14-6-4-5-7-15-25;/h8-13,16,20H,4-7,14-15,17H2,1-3H3,(H,24,26);1H
InChIKeyDAAMCZLOMRPQKJ-UHFFFAOYSA-N
XLogP5.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.05
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-chlorobenzamide;hydrochloride
CID 52984491
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
4-chloro-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34949920
4-iodo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43006512
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
CID 52984636
4-bromo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012026
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
CID 17012429
N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-4-propan-2-yloxybenzamide
CID 17012146
4-butoxy-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 35340992

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride (CID 52984647) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride is CC(C)(C)c1ccc(C(=O)NCC(c2cccs2)N2CCCCCC2)cc1.Cl.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride?
The InChIKey is DAAMCZLOMRPQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2OS.ClH/c1-23(2,3)19-12-10-18(11-13-19)22(26)24-17-20(21-9-8-16-27-21)25-14-6-4-5-7-15-25;/h8-13,16,20H,4-7,14-15,17H2,1-3H3,(H,24,26);1H.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride?
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-tert-butylbenzamide;hydrochloride has a molecular weight of 421.05 g/mol, XLogP of 5.81, 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-tert-butylbenzamide;hydrochloride is sourced from PubChem (CID 52984647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).