2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one

C32H34F6N4O3S — CID 76618651

About 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one

2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 76618651) has the molecular formula C32H34F6N4O3S and a molecular weight of 668.70 g/mol. Its IUPAC name is 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 76618651
• Molecular Formula: C32H34F6N4O3S
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.23
• IUPAC Name: 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one
• SMILES: C=CCN(CC=C)CCN1CCN(C2=NC(=O)C(=Cc3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1
• InChI: InChI=1S/C32H34F6N4O3S/c1-4-10-40(11-5-2)12-13-41-14-16-42(17-15-41)30-39-29(43)28(46-30)19-22-6-9-26(27(18-22)44-3)45-21-23-7-8-24(31(33,34)35)20-25(23)32(36,37)38/h4-9,18-20H,1-2,10-17,21H2,3H3
• InChIKey: XHFIVFHKYZQHHV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 57.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one (CID 76618651) is 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one is C=CCN(CC=C)CCN1CCN(C2=NC(=O)C(=Cc3ccc(OCc4ccc(C(F)(F)F)cc4C(F)(F)F)c(OC)c3)S2)CC1.

What is the InChIKey of 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

The InChIKey is XHFIVFHKYZQHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F6N4O3S/c1-4-10-40(11-5-2)12-13-41-14-16-42(17-15-41)30-39-29(43)28(46-30)19-22-6-9-26(27(18-22)44-3)45-21-23-7-8-24(31(33,34)35)20-25(23)32(36,37)38/h4-9,18-20H,1-2,10-17,21H2,3H3.

What are the key properties of 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one?

2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 668.70 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[bis(prop-2-enyl)amino]ethyl]piperazin-1-yl]-5-[[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 76618651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).