N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide

C23H27Cl2N3O2S — CID 3745301

IUPACN-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(SCC(=O)N2CCCN(CC(=O)NCc3ccccc3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C23H27Cl2N3O2S/c1-17-12-21(20(25)13-19(17)24)31-16-23(30)28-9-5-8-27(10-11-28)15-22(29)26-14-18-6-3-2-4-7-18/h2-4,6-7,12-13H,5,8-11,14-16H2,1H3,(H,26,29)
InChIKeyHDDUFHKHEJZOPM-UHFFFAOYSA-N
MW480.46 g/mol
LogP4.24
Rot. Bonds7

About N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide

N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 3745301) has the molecular formula C23H27Cl2N3O2S and a molecular weight of 480.46 g/mol. Its IUPAC name is N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide
PubChem CID3745301
Molecular FormulaC23H27Cl2N3O2S
Molecular Weight480.46 g/mol
Exact Mass479.12
IUPAC NameN-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide
SMILESCc1cc(SCC(=O)N2CCCN(CC(=O)NCc3ccccc3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C23H27Cl2N3O2S/c1-17-12-21(20(25)13-19(17)24)31-16-23(30)28-9-5-8-27(10-11-28)15-22(29)26-14-18-6-3-2-4-7-18/h2-4,6-7,12-13H,5,8-11,14-16H2,1H3,(H,26,29)
InChIKeyHDDUFHKHEJZOPM-UHFFFAOYSA-N
XLogP4.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 4993335
N-benzyl-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30636341
N-benzyl-2-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]acetamide
CID 46700155
N-benzyl-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 51329271
N-[2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 18140475
N-benzyl-2-[4-[2-(2,3,4,5,6-pentafluorophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
CID 3831716
N-benzyl-2-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]acetamide
CID 137341250
2-(4-benzylpiperazin-1-yl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 30863248
methyl 3-[4-[2-(benzylamino)-2-oxoethyl]-1,4-diazepane-1-carbonyl]benzoate
CID 3853869
N-benzyl-2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5092354
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
N-benzyl-2-[4-[3-(2,5-dimethylphenoxy)propanoyl]piperazin-1-yl]acetamide
CID 30456737

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide (CID 3745301) is N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide is Cc1cc(SCC(=O)N2CCCN(CC(=O)NCc3ccccc3)CC2)c(Cl)cc1Cl.
What is the InChIKey of N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is HDDUFHKHEJZOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2S/c1-17-12-21(20(25)13-19(17)24)31-16-23(30)28-9-5-8-27(10-11-28)15-22(29)26-14-18-6-3-2-4-7-18/h2-4,6-7,12-13H,5,8-11,14-16H2,1H3,(H,26,29).
What are the key properties of N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide?
N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 480.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3745301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).