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

C19H23ClN2OS — CID 16931789

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2OS/c20-17-7-5-15(6-8-17)19(23)21-13-18(16-9-12-24-14-16)22-10-3-1-2-4-11-22/h5-9,12,14,18H,1-4,10-11,13H2,(H,21,23)
InChIKeyAGQKBIZRJUOKLS-UHFFFAOYSA-N
MW362.93 g/mol
LogP4.75
Rot. Bonds5

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

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide (PubChem CID 16931789) has the molecular formula C19H23ClN2OS and a molecular weight of 362.93 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide
PubChem CID16931789
Molecular FormulaC19H23ClN2OS
Molecular Weight362.93 g/mol
Exact Mass362.12
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide
SMILESO=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(Cl)cc1
InChIInChI=1S/C19H23ClN2OS/c20-17-7-5-15(6-8-17)19(23)21-13-18(16-9-12-24-14-16)22-10-3-1-2-4-11-22/h5-9,12,14,18H,1-4,10-11,13H2,(H,21,23)
InChIKeyAGQKBIZRJUOKLS-UHFFFAOYSA-N
XLogP4.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.93
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931378
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931885
N-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-3,4-difluorobenzamide
CID 51446250
2-(4-chlorophenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)acetamide
CID 16931253
3,4-dichloro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847530
3,4-difluoro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931595
3,4-dichloro-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847528
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide
CID 16931838
4-ethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931313
N'-[(2R)-2-(azepan-1-yl)-2-thiophen-3-ylethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 40857959
1-(4-chlorophenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]urea
CID 42551596
3,4-dimethyl-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]benzamide
CID 40847568

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide (CID 16931789) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide is O=C(NCC(c1ccsc1)N1CCCCCC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide?
The InChIKey is AGQKBIZRJUOKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2OS/c20-17-7-5-15(6-8-17)19(23)21-13-18(16-9-12-24-14-16)22-10-3-1-2-4-11-22/h5-9,12,14,18H,1-4,10-11,13H2,(H,21,23).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-4-chlorobenzamide has a molecular weight of 362.93 g/mol, XLogP of 4.75, 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]-4-chlorobenzamide is sourced from PubChem (CID 16931789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).