(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol

C32H30N4OS — CID 68768104

IUPAC(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1ccn(Cc2cscn2)n1
InChIInChI=1S/C32H30N4OS/c37-31-17-18-35(21-25(31)20-29-16-19-36(34-29)22-30-23-38-24-33-30)32(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-16,19-20,23-24,31,37H,17-18,21-22H2/b25-20-
InChIKeyGDRNWGJSJYUVOR-QQTULTPQSA-N
MW518.69 g/mol
LogP5.83
Rot. Bonds7

About (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol

(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol (PubChem CID 68768104) has the molecular formula C32H30N4OS and a molecular weight of 518.69 g/mol. Its IUPAC name is (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol.

Molecular Properties

Compound Name(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
PubChem CID68768104
Molecular FormulaC32H30N4OS
Molecular Weight518.69 g/mol
Exact Mass518.21
IUPAC Name(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol
SMILESOC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1ccn(Cc2cscn2)n1
InChIInChI=1S/C32H30N4OS/c37-31-17-18-35(21-25(31)20-29-16-19-36(34-29)22-30-23-38-24-33-30)32(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-16,19-20,23-24,31,37H,17-18,21-22H2/b25-20-
InChIKeyGDRNWGJSJYUVOR-QQTULTPQSA-N
XLogP5.83
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
The IUPAC name of (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol (CID 68768104) is (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol.
What is the SMILES notation for (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
The canonical SMILES for (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol is OC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C/c1ccn(Cc2cscn2)n1.
What is the InChIKey of (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
The InChIKey is GDRNWGJSJYUVOR-QQTULTPQSA-N. The full InChI is InChI=1S/C32H30N4OS/c37-31-17-18-35(21-25(31)20-29-16-19-36(34-29)22-30-23-38-24-33-30)32(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-16,19-20,23-24,31,37H,17-18,21-22H2/b25-20-.
What are the key properties of (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol?
(3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol has a molecular weight of 518.69 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]methylidene]-1-tritylpiperidin-4-ol is sourced from PubChem (CID 68768104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).