(2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile

C28H30N4O4S — CID 42816241

About (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile

(2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile (PubChem CID 42816241) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
• PubChem CID: 42816241
• Molecular Formula: C28H30N4O4S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.20
• IUPAC Name: (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile
• SMILES: CCCC(=O)N1CCN(C(=O)/C(C#N)=C2\SC=C(c3cccc(OC)c3)N2c2ccc(OC)cc2)CC1
• InChI: InChI=1S/C28H30N4O4S/c1-4-6-26(33)30-13-15-31(16-14-30)27(34)24(18-29)28-32(21-9-11-22(35-2)12-10-21)25(19-37-28)20-7-5-8-23(17-20)36-3/h5,7-12,17,19H,4,6,13-16H2,1-3H3/b28-24-
• InChIKey: KUFUHAMIVRJBBO-COOPMVRXSA-N
• XLogP: 4.46
• TPSA: 86.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile?

The IUPAC name of (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile (CID 42816241) is (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile.

What is the SMILES notation for (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile?

The canonical SMILES for (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile is CCCC(=O)N1CCN(C(=O)/C(C#N)=C2\SC=C(c3cccc(OC)c3)N2c2ccc(OC)cc2)CC1.

What is the InChIKey of (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile?

The InChIKey is KUFUHAMIVRJBBO-COOPMVRXSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-4-6-26(33)30-13-15-31(16-14-30)27(34)24(18-29)28-32(21-9-11-22(35-2)12-10-21)25(19-37-28)20-7-5-8-23(17-20)36-3/h5,7-12,17,19H,4,6,13-16H2,1-3H3/b28-24-.

What are the key properties of (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile?

(2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile has a molecular weight of 518.64 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-(4-butanoylpiperazin-1-yl)-2-[4-(3-methoxyphenyl)-3-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]-3-oxopropanenitrile is sourced from PubChem (CID 42816241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).