ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite

C15H20IN3OS — CID 177212692

IUPACethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite
SMILESCC.CN1CCC(=O)N(c2ccc(C#CSI)nc2)CC1
InChIInChI=1S/C13H14IN3OS.C2H6/c1-16-6-4-13(18)17(8-7-16)12-3-2-11(15-10-12)5-9-19-14;1-2/h2-3,10H,4,6-8H2,1H3;1-2H3
InChIKeyBHSPDCFGZAOIDC-UHFFFAOYSA-N
MW417.32 g/mol
LogP3.17
Rot. Bonds1

About ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite

ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite (PubChem CID 177212692) has the molecular formula C15H20IN3OS and a molecular weight of 417.32 g/mol. Its IUPAC name is ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite.

Molecular Properties

Compound Nameethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite
PubChem CID177212692
Molecular FormulaC15H20IN3OS
Molecular Weight417.32 g/mol
Exact Mass417.04
IUPAC Nameethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite
SMILESCC.CN1CCC(=O)N(c2ccc(C#CSI)nc2)CC1
InChIInChI=1S/C13H14IN3OS.C2H6/c1-16-6-4-13(18)17(8-7-16)12-3-2-11(15-10-12)5-9-19-14;1-2/h2-3,10H,4,6-8H2,1H3;1-2H3
InChIKeyBHSPDCFGZAOIDC-UHFFFAOYSA-N
XLogP3.17
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)-1-methyl-1,4-diazepan-5-one
CID 83706631
4-(4-ethylphenyl)-1-methyl-1,4-diazepan-5-one
CID 171834808
1-(6-tert-butyl-3-pyridinyl)-4-methylpiperazin-2-one
CID 134595424
4-(6-butan-2-yl-3-pyridinyl)-1-(2-methylsulfanylethyl)-1,4-diazepan-5-one
CID 139539044
1-fluoro-N-[8-(methylamino)-5-[2-[5-(2-oxopyrrolidin-1-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridin-3-yl]cyclopropane-1-carboxamide
CID 178121592
1-methyl-3-(6-methyl-3-pyridinyl)imidazolidin-2-one
CID 170445532
1-butan-2-yl-4-(6-methyl-3-pyridinyl)-1,4-diazepan-5-one
CID 134406487
2-methyl-4-[6-(2-trimethylsilylethynyl)-3-pyridinyl]morpholin-3-one
CID 177212662
4-[6-[[6-(1-hydroxyethyl)-8-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]-1-methyl-1,4-diazepan-5-one
CID 139529520
6-[[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyridine-3-carboxamide
CID 46209281
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
4-(6-tert-butyl-3-pyridinyl)-1-(2-methylpropyl)-1,4-diazepan-5-one
CID 134595619

Frequently Asked Questions

What is the IUPAC name of ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite?
The IUPAC name of ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite (CID 177212692) is ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite.
What is the SMILES notation for ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite?
The canonical SMILES for ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite is CC.CN1CCC(=O)N(c2ccc(C#CSI)nc2)CC1.
What is the InChIKey of ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite?
The InChIKey is BHSPDCFGZAOIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3OS.C2H6/c1-16-6-4-13(18)17(8-7-16)12-3-2-11(15-10-12)5-9-19-14;1-2/h2-3,10H,4,6-8H2,1H3;1-2H3.
What are the key properties of ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite?
ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite has a molecular weight of 417.32 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[5-(4-methyl-7-oxo-1,4-diazepan-1-yl)-2-pyridinyl]ethynyl thiohypoiodite is sourced from PubChem (CID 177212692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).