2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile

C19H20N6OS — CID 166471739

IUPAC2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile
SMILESCCSc1ncc(CN2CCN(c3nc4ccc(C#N)cc4o3)CC2)cn1
InChIInChI=1S/C19H20N6OS/c1-2-27-18-21-11-15(12-22-18)13-24-5-7-25(8-6-24)19-23-16-4-3-14(10-20)9-17(16)26-19/h3-4,9,11-12H,2,5-8,13H2,1H3
InChIKeyMXURILWIGBMVSK-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile

2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile (PubChem CID 166471739) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile
PubChem CID166471739
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile
SMILESCCSc1ncc(CN2CCN(c3nc4ccc(C#N)cc4o3)CC2)cn1
InChIInChI=1S/C19H20N6OS/c1-2-27-18-21-11-15(12-22-18)13-24-5-7-25(8-6-24)19-23-16-4-3-14(10-20)9-17(16)26-19/h3-4,9,11-12H,2,5-8,13H2,1H3
InChIKeyMXURILWIGBMVSK-UHFFFAOYSA-N
XLogP2.92
TPSA82.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile?
The IUPAC name of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile (CID 166471739) is 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile.
What is the SMILES notation for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile?
The canonical SMILES for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile is CCSc1ncc(CN2CCN(c3nc4ccc(C#N)cc4o3)CC2)cn1.
What is the InChIKey of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile?
The InChIKey is MXURILWIGBMVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-2-27-18-21-11-15(12-22-18)13-24-5-7-25(8-6-24)19-23-16-4-3-14(10-20)9-17(16)26-19/h3-4,9,11-12H,2,5-8,13H2,1H3.
What are the key properties of 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile?
2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile has a molecular weight of 380.48 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylsulfanylpyrimidin-5-yl)methyl]piperazin-1-yl]-1,3-benzoxazole-6-carbonitrile is sourced from PubChem (CID 166471739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).