N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide

C19H22Cl2N2OS — CID 16931838

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2N2OS/c20-15-5-6-16(17(21)11-15)19(24)22-12-18(14-7-10-25-13-14)23-8-3-1-2-4-9-23/h5-7,10-11,13,18H,1-4,8-9,12H2,(H,22,24)
InChIKeyIUFQXTZPZPTLRA-UHFFFAOYSA-N
MW397.37 g/mol
LogP5.40
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide (PubChem CID 16931838) has the molecular formula C19H22Cl2N2OS and a molecular weight of 397.37 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide
PubChem CID16931838
Molecular FormulaC19H22Cl2N2OS
Molecular Weight397.37 g/mol
Exact Mass396.08
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl2N2OS/c20-15-5-6-16(17(21)11-15)19(24)22-12-18(14-7-10-25-13-14)23-8-3-1-2-4-9-23/h5-7,10-11,13,18H,1-4,8-9,12H2,(H,22,24)
InChIKeyIUFQXTZPZPTLRA-UHFFFAOYSA-N
XLogP5.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.37
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide
CID 16931789
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-difluorobenzamide
CID 16931867
2-(4-chlorophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)acetamide
CID 16931253
3,4-dichloro-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847528
3,4-dichloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847530
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3,4-difluorobenzamide
CID 51446250
3,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931595
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide
CID 16931874
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931885
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]-2,4-dichlorobenzamide
CID 112503384
2,4-dichloro-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 18161350
N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 40857959

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide (CID 16931838) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide is O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide?
The InChIKey is IUFQXTZPZPTLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2OS/c20-15-5-6-16(17(21)11-15)19(24)22-12-18(14-7-10-25-13-14)23-8-3-1-2-4-9-23/h5-7,10-11,13,18H,1-4,8-9,12H2,(H,22,24).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide has a molecular weight of 397.37 g/mol, XLogP of 5.40, 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-3-ylethyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 16931838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).