[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate

C20H23N3OS2 — CID 3808346

IUPAC[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate
SMILESO=C(CSC(=S)c1ccccc1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H23N3OS2/c24-19(16-26-20(25)17-7-2-1-3-8-17)23-12-6-11-22(13-14-23)15-18-9-4-5-10-21-18/h1-5,7-10H,6,11-16H2
InChIKeyJKLFAKXHGMLROD-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.22
Rot. Bonds5

About [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate

[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate (PubChem CID 3808346) has the molecular formula C20H23N3OS2 and a molecular weight of 385.56 g/mol. Its IUPAC name is [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate.

Molecular Properties

Compound Name[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate
PubChem CID3808346
Molecular FormulaC20H23N3OS2
Molecular Weight385.56 g/mol
Exact Mass385.13
IUPAC Name[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate
SMILESO=C(CSC(=S)c1ccccc1)N1CCCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H23N3OS2/c24-19(16-26-20(25)17-7-2-1-3-8-17)23-12-6-11-22(13-14-23)15-18-9-4-5-10-21-18/h1-5,7-10H,6,11-16H2
InChIKeyJKLFAKXHGMLROD-UHFFFAOYSA-N
XLogP3.22
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3705038
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
2-[(3R)-oxolan-3-yl]-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 126445697
3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 90650755
(3S)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158470
(3R)-3-(2-methylimidazol-1-yl)-1-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 125158473
5-[3-oxo-3-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione
CID 70776688
pyridin-3-yl-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 704367

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate?
The IUPAC name of [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate (CID 3808346) is [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate.
What is the SMILES notation for [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate?
The canonical SMILES for [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate is O=C(CSC(=S)c1ccccc1)N1CCCN(Cc2ccccn2)CC1.
What is the InChIKey of [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate?
The InChIKey is JKLFAKXHGMLROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS2/c24-19(16-26-20(25)17-7-2-1-3-8-17)23-12-6-11-22(13-14-23)15-18-9-4-5-10-21-18/h1-5,7-10H,6,11-16H2.
What are the key properties of [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate?
[2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate has a molecular weight of 385.56 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]ethyl] benzenecarbodithioate is sourced from PubChem (CID 3808346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).