N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine

C29H40N4S — CID 154642377

About N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine

N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine (PubChem CID 154642377) has the molecular formula C29H40N4S and a molecular weight of 476.73 g/mol. Its IUPAC name is N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine.

Molecular Properties

• Compound Name: N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine
• PubChem CID: 154642377
• Molecular Formula: C29H40N4S
• Molecular Weight: 476.73 g/mol
• Exact Mass: 476.30
• IUPAC Name: N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine
• SMILES: C=C/C(=C\C=C/C)c1nc(CN2CCN(CCN(C(=C)CC)C(C)c3ccccc3)CC2)cs1
• InChI: InChI=1S/C29H40N4S/c1-6-9-13-26(8-3)29-30-28(23-34-29)22-32-18-16-31(17-19-32)20-21-33(24(4)7-2)25(5)27-14-11-10-12-15-27/h6,8-15,23,25H,3-4,7,16-22H2,1-2,5H3/b9-6-,26-13+
• InChIKey: CBCGNJQOSSJNFD-DGEVMDMDSA-N
• XLogP: 6.39
• TPSA: 22.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.73
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine?

The IUPAC name of N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine (CID 154642377) is N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine.

What is the SMILES notation for N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine?

The canonical SMILES for N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine is C=C/C(=C\C=C/C)c1nc(CN2CCN(CCN(C(=C)CC)C(C)c3ccccc3)CC2)cs1.

What is the InChIKey of N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine?

The InChIKey is CBCGNJQOSSJNFD-DGEVMDMDSA-N. The full InChI is InChI=1S/C29H40N4S/c1-6-9-13-26(8-3)29-30-28(23-34-29)22-32-18-16-31(17-19-32)20-21-33(24(4)7-2)25(5)27-14-11-10-12-15-27/h6,8-15,23,25H,3-4,7,16-22H2,1-2,5H3/b9-6-,26-13+.

What are the key properties of N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine?

N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine has a molecular weight of 476.73 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-1,3-thiazol-4-yl]methyl]piperazin-1-yl]ethyl]-N-(1-phenylethyl)but-1-en-2-amine is sourced from PubChem (CID 154642377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).