2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile

C17H15N5S — CID 1490885

IUPAC2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnc(N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C17H15N5S/c18-11-14(12-19)10-16-13-20-17(23-16)22-8-6-21(7-9-22)15-4-2-1-3-5-15/h1-5,10,13H,6-9H2
InChIKeyDKYJLGTVJFVNGP-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.90
Rot. Bonds3

About 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile

2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile (PubChem CID 1490885) has the molecular formula C17H15N5S and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile
PubChem CID1490885
Molecular FormulaC17H15N5S
Molecular Weight321.41 g/mol
Exact Mass321.10
IUPAC Name2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cnc(N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C17H15N5S/c18-11-14(12-19)10-16-13-20-17(23-16)22-8-6-21(7-9-22)15-4-2-1-3-5-15/h1-5,10,13H,6-9H2
InChIKeyDKYJLGTVJFVNGP-UHFFFAOYSA-N
XLogP2.90
TPSA66.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile (CID 1490885) is 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cnc(N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile?
The InChIKey is DKYJLGTVJFVNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5S/c18-11-14(12-19)10-16-13-20-17(23-16)22-8-6-21(7-9-22)15-4-2-1-3-5-15/h1-5,10,13H,6-9H2.
What are the key properties of 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile?
2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile has a molecular weight of 321.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-yl]methylidene]propanedinitrile is sourced from PubChem (CID 1490885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).