2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile

C12H18N4S — CID 55201216

IUPAC2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
SMILESCc1csc(N2CCN(C(C)(C)C#N)CC2)n1
InChIInChI=1S/C12H18N4S/c1-10-8-17-11(14-10)15-4-6-16(7-5-15)12(2,3)9-13/h8H,4-7H2,1-3H3
InChIKeyPXYFTIJPFXDBKB-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.88
Rot. Bonds2

About 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile

2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile (PubChem CID 55201216) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
PubChem CID55201216
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
SMILESCc1csc(N2CCN(C(C)(C)C#N)CC2)n1
InChIInChI=1S/C12H18N4S/c1-10-8-17-11(14-10)15-4-6-16(7-5-15)12(2,3)9-13/h8H,4-7H2,1-3H3
InChIKeyPXYFTIJPFXDBKB-UHFFFAOYSA-N
XLogP1.88
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile (CID 55201216) is 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile is Cc1csc(N2CCN(C(C)(C)C#N)CC2)n1.
What is the InChIKey of 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile?
The InChIKey is PXYFTIJPFXDBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-10-8-17-11(14-10)15-4-6-16(7-5-15)12(2,3)9-13/h8H,4-7H2,1-3H3.
What are the key properties of 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile?
2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile has a molecular weight of 250.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 55201216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).