3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide

C24H31Cl2N3OS — CID 134548555

IUPAC3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C24H31Cl2N3OS/c1-4-31-23-8-7-21(25)13-20(23)15-27-24(30)18-5-6-19(22(26)14-18)16-28-9-11-29(12-10-28)17(2)3/h5-8,13-14,17H,4,9-12,15-16H2,1-3H3,(H,27,30)
InChIKeyBDUKDVXUGOWFGM-UHFFFAOYSA-N
MW480.51 g/mol
LogP5.56
Rot. Bonds8

About 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide

3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide (PubChem CID 134548555) has the molecular formula C24H31Cl2N3OS and a molecular weight of 480.51 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
PubChem CID134548555
Molecular FormulaC24H31Cl2N3OS
Molecular Weight480.51 g/mol
Exact Mass479.16
IUPAC Name3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide
SMILESCCSc1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C(C)C)CC2)c(Cl)c1
InChIInChI=1S/C24H31Cl2N3OS/c1-4-31-23-8-7-21(25)13-20(23)15-27-24(30)18-5-6-19(22(26)14-18)16-28-9-11-29(12-10-28)17(2)3/h5-8,13-14,17H,4,9-12,15-16H2,1-3H3,(H,27,30)
InChIKeyBDUKDVXUGOWFGM-UHFFFAOYSA-N
XLogP5.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 134548740
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 134548571
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-(4-propan-2-ylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 134548583
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyl)benzamide
CID 134548383
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide
CID 134548359
4-[[(3S)-3-(aminomethyl)pyrrolidin-1-yl]methyl]-3-bromo-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethyl)benzamide
CID 134548497
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethoxy)benzamide
CID 134548727
[3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methanamine
CID 102662772
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
3-(3-acetamidopyrrolidin-1-yl)-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-5-(trifluoromethoxy)benzamide
CID 134548782

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide (CID 134548555) is 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide is CCSc1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C(C)C)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide?
The InChIKey is BDUKDVXUGOWFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31Cl2N3OS/c1-4-31-23-8-7-21(25)13-20(23)15-27-24(30)18-5-6-19(22(26)14-18)16-28-9-11-29(12-10-28)17(2)3/h5-8,13-14,17H,4,9-12,15-16H2,1-3H3,(H,27,30).
What are the key properties of 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide?
3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide has a molecular weight of 480.51 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-2-ethylsulfanylphenyl)methyl]-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 134548555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).