(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one

C25H23N3OS — CID 11976865

IUPAC(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1cccc2ccccc12
InChIInChI=1S/C25H23N3OS/c29-24-23(17-21-11-6-10-20-9-4-5-12-22(20)21)30-25(26-24)28-15-13-27(14-16-28)18-19-7-2-1-3-8-19/h1-12,17H,13-16,18H2/b23-17+
InChIKeyZMZXKEFAKVKPTI-HAVVHWLPSA-N
MW413.55 g/mol
LogP4.63
Rot. Bonds3

About (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one

(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 11976865) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
PubChem CID11976865
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1cccc2ccccc12
InChIInChI=1S/C25H23N3OS/c29-24-23(17-21-11-6-10-20-9-4-5-12-22(20)21)30-25(26-24)28-15-13-27(14-16-28)18-19-7-2-1-3-8-19/h1-12,17H,13-16,18H2/b23-17+
InChIKeyZMZXKEFAKVKPTI-HAVVHWLPSA-N
XLogP4.63
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 54.63
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 71965517
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129561
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841
(5E)-2-(4-benzylpiperazin-1-yl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 5293900
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-thiazol-4-one
CID 19131402
2-(4-benzylpiperazin-1-yl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazol-4-one
CID 69017461
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
CID 17045364
2-(4-benzylpiperazin-1-yl)-5-[(4-butylphenyl)methylidene]-1,3-thiazol-4-one
CID 69015563
2-(4-benzylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 4526288
(5Z)-5-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-benzylpiperazin-1-yl)-1,3-thiazol-4-one
CID 19190969
2-(4-benzylpiperazin-1-yl)-5-[(4-octylphenyl)methylidene]-1,3-thiazol-4-one
CID 69013973
2-(azepan-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 2878351

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one (CID 11976865) is (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccccc3)CC2)S/C1=C/c1cccc2ccccc12.
What is the InChIKey of (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is ZMZXKEFAKVKPTI-HAVVHWLPSA-N. The full InChI is InChI=1S/C25H23N3OS/c29-24-23(17-21-11-6-10-20-9-4-5-12-22(20)21)30-25(26-24)28-15-13-27(14-16-28)18-19-7-2-1-3-8-19/h1-12,17H,13-16,18H2/b23-17+.
What are the key properties of (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one?
(5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 413.55 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-benzylpiperazin-1-yl)-5-(naphthalen-1-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 11976865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).