(2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one

C31H36N6O2 — CID 143016003

IUPAC(2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one
SMILESCCCCC(=O)N1CCN(c2ccccc2)CC1.CCCc1nccc(/C(C#N)=C2\Nc3ccccc3O2)n1
InChIInChI=1S/C16H14N4O.C15H22N2O/c1-2-5-15-18-9-8-12(19-15)11(10-17)16-20-13-6-3-4-7-14(13)21-16;1-2-3-9-15(18)17-12-10-16(11-13-17)14-7-5-4-6-8-14/h3-4,6-9,20H,2,5H2,1H3;4-8H,2-3,9-13H2,1H3/b16-11+;
InChIKeyCSDBXCIIHQGOFK-YFMOEUEHSA-N
MW524.67 g/mol
LogP5.65
Rot. Bonds7

About (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one

(2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one (PubChem CID 143016003) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name(2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one
PubChem CID143016003
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Name(2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one
SMILESCCCCC(=O)N1CCN(c2ccccc2)CC1.CCCc1nccc(/C(C#N)=C2\Nc3ccccc3O2)n1
InChIInChI=1S/C16H14N4O.C15H22N2O/c1-2-5-15-18-9-8-12(19-15)11(10-17)16-20-13-6-3-4-7-14(13)21-16;1-2-3-9-15(18)17-12-10-16(11-13-17)14-7-5-4-6-8-14/h3-4,6-9,20H,2,5H2,1H3;4-8H,2-3,9-13H2,1H3/b16-11+;
InChIKeyCSDBXCIIHQGOFK-YFMOEUEHSA-N
XLogP5.65
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butyl]amino]pyrimidin-4-yl]acetonitrile
CID 69456670
2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-oxo-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]butyl]amino]pyrimidin-4-yl]acetonitrile
CID 69455199
(2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-[2-[[4-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxobutyl]amino]pyrimidin-4-yl]acetonitrile
CID 58940893
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
2-[4-[[[4-[3H-1,3-benzoxazol-2-ylidene(cyano)methyl]pyrimidin-2-yl]amino]methyl]phenoxy]propanoic acid
CID 69456310
N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 60608501
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]pentan-1-one
CID 113078817
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
1-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506609
1-(4-phenylpiperazin-1-yl)-3-(1,3-thiazol-2-yl)propan-1-one
CID 56687363

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one?
The IUPAC name of (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one (CID 143016003) is (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one is CCCCC(=O)N1CCN(c2ccccc2)CC1.CCCc1nccc(/C(C#N)=C2\Nc3ccccc3O2)n1.
What is the InChIKey of (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one?
The InChIKey is CSDBXCIIHQGOFK-YFMOEUEHSA-N. The full InChI is InChI=1S/C16H14N4O.C15H22N2O/c1-2-5-15-18-9-8-12(19-15)11(10-17)16-20-13-6-3-4-7-14(13)21-16;1-2-3-9-15(18)17-12-10-16(11-13-17)14-7-5-4-6-8-14/h3-4,6-9,20H,2,5H2,1H3;4-8H,2-3,9-13H2,1H3/b16-11+;.
What are the key properties of (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one?
(2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one has a molecular weight of 524.67 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3H-1,3-benzoxazol-2-ylidene)-2-(2-propylpyrimidin-4-yl)acetonitrile;1-(4-phenylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 143016003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).