4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C25H27N5O2S — CID 55723949

IUPAC4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCc1c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C25H27N5O2S/c1-17-21-23(27-20-6-3-2-4-13-30(20)24(21)31)33-22(17)25(32)29-12-5-11-28(14-15-29)19-9-7-18(16-26)8-10-19/h7-10H,2-6,11-15H2,1H3
InChIKeyVIGKNJSEIOAUIM-UHFFFAOYSA-N
MW461.59 g/mol
LogP3.72
Rot. Bonds2

About 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55723949) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55723949
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCc1c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C25H27N5O2S/c1-17-21-23(27-20-6-3-2-4-13-30(20)24(21)31)33-22(17)25(32)29-12-5-11-28(14-15-29)19-9-7-18(16-26)8-10-19/h7-10H,2-6,11-15H2,1H3
InChIKeyVIGKNJSEIOAUIM-UHFFFAOYSA-N
XLogP3.72
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 55723949) is 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile is Cc1c(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is VIGKNJSEIOAUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-17-21-23(27-20-6-3-2-4-13-30(20)24(21)31)33-22(17)25(32)29-12-5-11-28(14-15-29)19-9-7-18(16-26)8-10-19/h7-10H,2-6,11-15H2,1H3.
What are the key properties of 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 461.59 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55723949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).