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

C20H26Cl2N2OS — CID 52984654

IUPACN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)cc1)NCC(c1cccs1)N1CCCCCC1
InChIInChI=1S/C20H25ClN2OS.ClH/c21-17-9-7-16(8-10-17)14-20(24)22-15-18(19-6-5-13-25-19)23-11-3-1-2-4-12-23;/h5-10,13,18H,1-4,11-12,14-15H2,(H,22,24);1H
InChIKeyKVHDWIOXEAVMKP-UHFFFAOYSA-N
MW413.41 g/mol
LogP5.10
Rot. Bonds6

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

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride (PubChem CID 52984654) has the molecular formula C20H26Cl2N2OS and a molecular weight of 413.41 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride
PubChem CID52984654
Molecular FormulaC20H26Cl2N2OS
Molecular Weight413.41 g/mol
Exact Mass412.11
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride
SMILESCl.O=C(Cc1ccc(Cl)cc1)NCC(c1cccs1)N1CCCCCC1
InChIInChI=1S/C20H25ClN2OS.ClH/c21-17-9-7-16(8-10-17)14-20(24)22-15-18(19-6-5-13-25-19)23-11-3-1-2-4-12-23;/h5-10,13,18H,1-4,11-12,14-15H2,(H,22,24);1H
InChIKeyKVHDWIOXEAVMKP-UHFFFAOYSA-N
XLogP5.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenoxy)acetamide
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CID 52984652
2-(4-chlorophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)acetamide
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2-naphthalen-2-yl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride (CID 52984654) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride is Cl.O=C(Cc1ccc(Cl)cc1)NCC(c1cccs1)N1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride?
The InChIKey is KVHDWIOXEAVMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2OS.ClH/c21-17-9-7-16(8-10-17)14-20(24)22-15-18(19-6-5-13-25-19)23-11-3-1-2-4-12-23;/h5-10,13,18H,1-4,11-12,14-15H2,(H,22,24);1H.
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride?
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-chlorophenyl)acetamide;hydrochloride has a molecular weight of 413.41 g/mol, XLogP of 5.10, 6 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]-2-(4-chlorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 52984654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).