4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide

C32H33N5O2 — CID 53317086

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESC=C(C)c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIInChI=1S/C32H33N5O2/c1-20(2)26-9-10-29(34-19-26)37-13-11-22(12-14-37)18-35-31(38)24-5-7-25(8-6-24)32-36-28-16-23(17-33)15-27(21(3)4)30(28)39-32/h5-10,15-16,19,21-22H,1,11-14,18H2,2-4H3,(H,35,38)
InChIKeyAWTBEZZWFBUKKS-UHFFFAOYSA-N
MW519.65 g/mol
LogP6.56
Rot. Bonds7

About 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide (PubChem CID 53317086) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide
PubChem CID53317086
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESC=C(C)c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIInChI=1S/C32H33N5O2/c1-20(2)26-9-10-29(34-19-26)37-13-11-22(12-14-37)18-35-31(38)24-5-7-25(8-6-24)32-36-28-16-23(17-33)15-27(21(3)4)30(28)39-32/h5-10,15-16,19,21-22H,1,11-14,18H2,2-4H3,(H,35,38)
InChIKeyAWTBEZZWFBUKKS-UHFFFAOYSA-N
XLogP6.56
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide (CID 53317086) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide is C=C(C)c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is AWTBEZZWFBUKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-20(2)26-9-10-29(34-19-26)37-13-11-22(12-14-37)18-35-31(38)24-5-7-25(8-6-24)32-36-28-16-23(17-33)15-27(21(3)4)30(28)39-32/h5-10,15-16,19,21-22H,1,11-14,18H2,2-4H3,(H,35,38).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 519.65 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-prop-1-en-2-yl-2-pyridinyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 53317086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).