4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile

C25H30ClN5O2S — CID 171823786

IUPAC4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
SMILESN#Cc1ccc(N(C2CC2)C2CCC(n3ncc(NCC4COCCS4)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C25H30ClN5O2S/c26-24-23(28-14-22-16-33-11-12-34-22)15-29-31(25(24)32)21-9-7-20(8-10-21)30(19-5-6-19)18-3-1-17(13-27)2-4-18/h1-4,15,19-22,28H,5-12,14,16H2
InChIKeySZHQKDBNTPHXRP-UHFFFAOYSA-N
MW500.07 g/mol
LogP4.46
Rot. Bonds7

About 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile

4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile (PubChem CID 171823786) has the molecular formula C25H30ClN5O2S and a molecular weight of 500.07 g/mol. Its IUPAC name is 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
PubChem CID171823786
Molecular FormulaC25H30ClN5O2S
Molecular Weight500.07 g/mol
Exact Mass499.18
IUPAC Name4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile
SMILESN#Cc1ccc(N(C2CC2)C2CCC(n3ncc(NCC4COCCS4)c(Cl)c3=O)CC2)cc1
InChIInChI=1S/C25H30ClN5O2S/c26-24-23(28-14-22-16-33-11-12-34-22)15-29-31(25(24)32)21-9-7-20(8-10-21)30(19-5-6-19)18-3-1-17(13-27)2-4-18/h1-4,15,19-22,28H,5-12,14,16H2
InChIKeySZHQKDBNTPHXRP-UHFFFAOYSA-N
XLogP4.46
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.07
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile (CID 171823786) is 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile is N#Cc1ccc(N(C2CC2)C2CCC(n3ncc(NCC4COCCS4)c(Cl)c3=O)CC2)cc1.
What is the InChIKey of 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile?
The InChIKey is SZHQKDBNTPHXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2S/c26-24-23(28-14-22-16-33-11-12-34-22)15-29-31(25(24)32)21-9-7-20(8-10-21)30(19-5-6-19)18-3-1-17(13-27)2-4-18/h1-4,15,19-22,28H,5-12,14,16H2.
What are the key properties of 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile?
4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile has a molecular weight of 500.07 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-4-(1,4-oxathian-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-cyclopropylamino]benzonitrile is sourced from PubChem (CID 171823786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).