(Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile

C23H22N4O3S — CID 135415418

IUPAC(Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C(\O)CN3CCN(C(=O)c4ccco4)CC3)n2)cc1
InChIInChI=1S/C23H22N4O3S/c1-16-4-6-17(7-5-16)19-15-31-22(25-19)18(13-24)20(28)14-26-8-10-27(11-9-26)23(29)21-3-2-12-30-21/h2-7,12,15,28H,8-11,14H2,1H3/b20-18-
InChIKeyDZFKLALDYJHFMM-ZZEZOPTASA-N
MW434.52 g/mol
LogP3.96
Rot. Bonds5

About (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile

(Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile (PubChem CID 135415418) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile
PubChem CID135415418
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name(Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile
SMILESCc1ccc(-c2csc(/C(C#N)=C(\O)CN3CCN(C(=O)c4ccco4)CC3)n2)cc1
InChIInChI=1S/C23H22N4O3S/c1-16-4-6-17(7-5-16)19-15-31-22(25-19)18(13-24)20(28)14-26-8-10-27(11-9-26)23(29)21-3-2-12-30-21/h2-7,12,15,28H,8-11,14H2,1H3/b20-18-
InChIKeyDZFKLALDYJHFMM-ZZEZOPTASA-N
XLogP3.96
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile?
The IUPAC name of (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile (CID 135415418) is (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile.
What is the SMILES notation for (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile?
The canonical SMILES for (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile is Cc1ccc(-c2csc(/C(C#N)=C(\O)CN3CCN(C(=O)c4ccco4)CC3)n2)cc1.
What is the InChIKey of (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile?
The InChIKey is DZFKLALDYJHFMM-ZZEZOPTASA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-16-4-6-17(7-5-16)19-15-31-22(25-19)18(13-24)20(28)14-26-8-10-27(11-9-26)23(29)21-3-2-12-30-21/h2-7,12,15,28H,8-11,14H2,1H3/b20-18-.
What are the key properties of (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile?
(Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile has a molecular weight of 434.52 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-hydroxy-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]but-2-enenitrile is sourced from PubChem (CID 135415418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).