methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium

C26H39N3SY — CID 158567612

IUPACmethane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium
SMILESC.C.C.CC(C)NCc1nc(-c2ccccc2)cs1.CC(C)c1cccc(C#N)c1.[Y]
InChIInChI=1S/C13H16N2S.C10H11N.3CH4.Y/c1-10(2)14-8-13-15-12(9-16-13)11-6-4-3-5-7-11;1-8(2)10-5-3-4-9(6-10)7-11;;;;/h3-7,9-10,14H,8H2,1-2H3;3-6,8H,1-2H3;3*1H4;
InChIKeyHRRGQRJXPNDEOB-UHFFFAOYSA-N
MW514.59 g/mol
LogP7.90
Rot. Bonds5

About methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium

methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium (PubChem CID 158567612) has the molecular formula C26H39N3SY and a molecular weight of 514.59 g/mol. Its IUPAC name is methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium.

Molecular Properties

Compound Namemethane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium
PubChem CID158567612
Molecular FormulaC26H39N3SY
Molecular Weight514.59 g/mol
Exact Mass514.19
IUPAC Namemethane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium
SMILESC.C.C.CC(C)NCc1nc(-c2ccccc2)cs1.CC(C)c1cccc(C#N)c1.[Y]
InChIInChI=1S/C13H16N2S.C10H11N.3CH4.Y/c1-10(2)14-8-13-15-12(9-16-13)11-6-4-3-5-7-11;1-8(2)10-5-3-4-9(6-10)7-11;;;;/h3-7,9-10,14H,8H2,1-2H3;3-6,8H,1-2H3;3*1H4;
InChIKeyHRRGQRJXPNDEOB-UHFFFAOYSA-N
XLogP7.90
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium?
The IUPAC name of methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium (CID 158567612) is methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium.
What is the SMILES notation for methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium?
The canonical SMILES for methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium is C.C.C.CC(C)NCc1nc(-c2ccccc2)cs1.CC(C)c1cccc(C#N)c1.[Y].
What is the InChIKey of methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium?
The InChIKey is HRRGQRJXPNDEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S.C10H11N.3CH4.Y/c1-10(2)14-8-13-15-12(9-16-13)11-6-4-3-5-7-11;1-8(2)10-5-3-4-9(6-10)7-11;;;;/h3-7,9-10,14H,8H2,1-2H3;3-6,8H,1-2H3;3*1H4;.
What are the key properties of methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium?
methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium has a molecular weight of 514.59 g/mol, XLogP of 7.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propan-2-amine;3-propan-2-ylbenzonitrile;yttrium is sourced from PubChem (CID 158567612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).