2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one

C29H37N3OS — CID 69013973

IUPAC2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCCCCCCCc1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C29H37N3OS/c1-2-3-4-5-6-8-11-24-14-16-25(17-15-24)22-27-28(33)30-29(34-27)32-20-18-31(19-21-32)23-26-12-9-7-10-13-26/h7,9-10,12-17,22H,2-6,8,11,18-21,23H2,1H3
InChIKeyPBGDRAXXBKINNL-UHFFFAOYSA-N
MW475.70 g/mol
LogP6.38
Rot. Bonds10

About 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one

2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 69013973) has the molecular formula C29H37N3OS and a molecular weight of 475.70 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID69013973
Molecular FormulaC29H37N3OS
Molecular Weight475.70 g/mol
Exact Mass475.27
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCCCCCCCCc1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C29H37N3OS/c1-2-3-4-5-6-8-11-24-14-16-25(17-15-24)22-27-28(33)30-29(34-27)32-20-18-31(19-21-32)23-26-12-9-7-10-13-26/h7,9-10,12-17,22H,2-6,8,11,18-21,23H2,1H3
InChIKeyPBGDRAXXBKINNL-UHFFFAOYSA-N
XLogP6.38
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
CID 69015563
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 4526288
2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 69017461
2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 71965517
2-(4-benzylpiperazin-1-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 3678894
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129558
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
CID 17045364
(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
CID 11976865
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 5293900
(5E)-5-[(4-heptoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045284

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one (CID 69013973) is 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one is CCCCCCCCc1ccc(C=C2SC(N3CCN(Cc4ccccc4)CC3)=NC2=O)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is PBGDRAXXBKINNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3OS/c1-2-3-4-5-6-8-11-24-14-16-25(17-15-24)22-27-28(33)30-29(34-27)32-20-18-31(19-21-32)23-26-12-9-7-10-13-26/h7,9-10,12-17,22H,2-6,8,11,18-21,23H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 475.70 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 69013973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).