2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

C20H23Cl2N3OS — CID 4993335

IUPAC2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(SCC(=O)N2CCCN(Cc3cccnc3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N3OS/c1-15-10-19(18(22)11-17(15)21)27-14-20(26)25-7-3-6-24(8-9-25)13-16-4-2-5-23-12-16/h2,4-5,10-12H,3,6-9,13-14H2,1H3
InChIKeyBXONSKMUMSYKFS-UHFFFAOYSA-N
MW424.40 g/mol
LogP4.52
Rot. Bonds5

About 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 4993335) has the molecular formula C20H23Cl2N3OS and a molecular weight of 424.40 g/mol. Its IUPAC name is 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID4993335
Molecular FormulaC20H23Cl2N3OS
Molecular Weight424.40 g/mol
Exact Mass423.09
IUPAC Name2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(SCC(=O)N2CCCN(Cc3cccnc3)CC2)c(Cl)cc1Cl
InChIInChI=1S/C20H23Cl2N3OS/c1-15-10-19(18(22)11-17(15)21)27-14-20(26)25-7-3-6-24(8-9-25)13-16-4-2-5-23-12-16/h2,4-5,10-12H,3,6-9,13-14H2,1H3
InChIKeyBXONSKMUMSYKFS-UHFFFAOYSA-N
XLogP4.52
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045018
N-benzyl-2-[4-[2-(2,4-dichloro-5-methylphenyl)sulfanylacetyl]-1,4-diazepan-1-yl]acetamide
CID 3745301
2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 18456364
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95892145
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108542
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
(2S)-2-(3,4-dimethylphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 97199080
1-[4-[(5-methylpyrazin-2-yl)methyl]-1,4-diazepan-1-yl]-2-pyridin-3-ylethanone
CID 138386784
5,5-dimethyl-3-[2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl]imidazolidine-2,4-dione
CID 70760964
1-(4-benzylpiperazin-1-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 16542346

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 4993335) is 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is Cc1cc(SCC(=O)N2CCCN(Cc3cccnc3)CC2)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is BXONSKMUMSYKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3OS/c1-15-10-19(18(22)11-17(15)21)27-14-20(26)25-7-3-6-24(8-9-25)13-16-4-2-5-23-12-16/h2,4-5,10-12H,3,6-9,13-14H2,1H3.
What are the key properties of 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 424.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 4993335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).