(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile

C14H14N4S — CID 8812650

IUPAC(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile
SMILESCc1csc([C@@H](C#N)/C=N/[C@H](C)c2ccncc2)n1
InChIInChI=1S/C14H14N4S/c1-10-9-19-14(18-10)13(7-15)8-17-11(2)12-3-5-16-6-4-12/h3-6,8-9,11,13H,1-2H3/b17-8+/t11-,13+/m1/s1
InChIKeyYZDSKDGMOMWISG-ADVQPIDESA-N
MW270.36 g/mol
LogP3.29
Rot. Bonds4

About (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile

(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile (PubChem CID 8812650) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile.

Molecular Properties

Compound Name(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile
PubChem CID8812650
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile
SMILESCc1csc([C@@H](C#N)/C=N/[C@H](C)c2ccncc2)n1
InChIInChI=1S/C14H14N4S/c1-10-9-19-14(18-10)13(7-15)8-17-11(2)12-3-5-16-6-4-12/h3-6,8-9,11,13H,1-2H3/b17-8+/t11-,13+/m1/s1
InChIKeyYZDSKDGMOMWISG-ADVQPIDESA-N
XLogP3.29
TPSA61.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile?
The IUPAC name of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile (CID 8812650) is (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile.
What is the SMILES notation for (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile?
The canonical SMILES for (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile is Cc1csc([C@@H](C#N)/C=N/[C@H](C)c2ccncc2)n1.
What is the InChIKey of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile?
The InChIKey is YZDSKDGMOMWISG-ADVQPIDESA-N. The full InChI is InChI=1S/C14H14N4S/c1-10-9-19-14(18-10)13(7-15)8-17-11(2)12-3-5-16-6-4-12/h3-6,8-9,11,13H,1-2H3/b17-8+/t11-,13+/m1/s1.
What are the key properties of (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile?
(2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile has a molecular weight of 270.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-[(1R)-1-pyridin-4-ylethyl]iminopropanenitrile is sourced from PubChem (CID 8812650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).