(E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile

C24H23N5S — CID 25266506

IUPAC(E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2ccc(N3CCCCC3)cc2)sc1/N=N/c1ccccc1
InChIInChI=1S/C24H23N5S/c1-18-23(28-27-21-8-4-2-5-9-21)30-24(26-18)20(17-25)16-19-10-12-22(13-11-19)29-14-6-3-7-15-29/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3/b20-16+,28-27+
InChIKeyJPGODEFZMXFCAK-IQIIPECGSA-N
MW413.55 g/mol
LogP6.92
Rot. Bonds5

About (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile

(E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 25266506) has the molecular formula C24H23N5S and a molecular weight of 413.55 g/mol. Its IUPAC name is (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
PubChem CID25266506
Molecular FormulaC24H23N5S
Molecular Weight413.55 g/mol
Exact Mass413.17
IUPAC Name(E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2ccc(N3CCCCC3)cc2)sc1/N=N/c1ccccc1
InChIInChI=1S/C24H23N5S/c1-18-23(28-27-21-8-4-2-5-9-21)30-24(26-18)20(17-25)16-19-10-12-22(13-11-19)29-14-6-3-7-15-29/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3/b20-16+,28-27+
InChIKeyJPGODEFZMXFCAK-IQIIPECGSA-N
XLogP6.92
TPSA64.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile (CID 25266506) is (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is Cc1nc(/C(C#N)=C/c2ccc(N3CCCCC3)cc2)sc1/N=N/c1ccccc1.
What is the InChIKey of (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is JPGODEFZMXFCAK-IQIIPECGSA-N. The full InChI is InChI=1S/C24H23N5S/c1-18-23(28-27-21-8-4-2-5-9-21)30-24(26-18)20(17-25)16-19-10-12-22(13-11-19)29-14-6-3-7-15-29/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3/b20-16+,28-27+.
What are the key properties of (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile?
(E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 413.55 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methyl-5-phenyldiazenyl-1,3-thiazol-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 25266506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).