4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile

C21H21N5OS2 — CID 43028088

IUPAC4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile
SMILESCc1cc(C)n(/N=C/c2sc(N3CCCCC3)nc2-c2cccs2)c(=O)c1C#N
InChIInChI=1S/C21H21N5OS2/c1-14-11-15(2)26(20(27)16(14)12-22)23-13-18-19(17-7-6-10-28-17)24-21(29-18)25-8-4-3-5-9-25/h6-7,10-11,13H,3-5,8-9H2,1-2H3/b23-13+
InChIKeyVBZYXELOYXBQBY-YDZHTSKRSA-N
MW423.57 g/mol
LogP4.39
Rot. Bonds4

About 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile

4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile (PubChem CID 43028088) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile
PubChem CID43028088
Molecular FormulaC21H21N5OS2
Molecular Weight423.57 g/mol
Exact Mass423.12
IUPAC Name4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile
SMILESCc1cc(C)n(/N=C/c2sc(N3CCCCC3)nc2-c2cccs2)c(=O)c1C#N
InChIInChI=1S/C21H21N5OS2/c1-14-11-15(2)26(20(27)16(14)12-22)23-13-18-19(17-7-6-10-28-17)24-21(29-18)25-8-4-3-5-9-25/h6-7,10-11,13H,3-5,8-9H2,1-2H3/b23-13+
InChIKeyVBZYXELOYXBQBY-YDZHTSKRSA-N
XLogP4.39
TPSA74.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile?
The IUPAC name of 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile (CID 43028088) is 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile is Cc1cc(C)n(/N=C/c2sc(N3CCCCC3)nc2-c2cccs2)c(=O)c1C#N.
What is the InChIKey of 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile?
The InChIKey is VBZYXELOYXBQBY-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-14-11-15(2)26(20(27)16(14)12-22)23-13-18-19(17-7-6-10-28-17)24-21(29-18)25-8-4-3-5-9-25/h6-7,10-11,13H,3-5,8-9H2,1-2H3/b23-13+.
What are the key properties of 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile?
4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile has a molecular weight of 423.57 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-oxo-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]pyridine-3-carbonitrile is sourced from PubChem (CID 43028088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).