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

C35H33N5O2 — CID 25170415

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6ccccc6)cn5)CC4)cc3)oc12
InChIInChI=1S/C35H33N5O2/c1-23(2)30-18-25(20-36)19-31-33(30)42-35(39-31)28-10-8-27(9-11-28)34(41)38-21-24-14-16-40(17-15-24)32-13-12-29(22-37-32)26-6-4-3-5-7-26/h3-13,18-19,22-24H,14-17,21H2,1-2H3,(H,38,41)
InChIKeyMZNTVTSBOKBKLG-UHFFFAOYSA-N
MW555.68 g/mol
LogP7.20
Rot. Bonds7

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide (PubChem CID 25170415) has the molecular formula C35H33N5O2 and a molecular weight of 555.68 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-phenyl-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-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide
PubChem CID25170415
Molecular FormulaC35H33N5O2
Molecular Weight555.68 g/mol
Exact Mass555.26
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6ccccc6)cn5)CC4)cc3)oc12
InChIInChI=1S/C35H33N5O2/c1-23(2)30-18-25(20-36)19-31-33(30)42-35(39-31)28-10-8-27(9-11-28)34(41)38-21-24-14-16-40(17-15-24)32-13-12-29(22-37-32)26-6-4-3-5-7-26/h3-13,18-19,22-24H,14-17,21H2,1-2H3,(H,38,41)
InChIKeyMZNTVTSBOKBKLG-UHFFFAOYSA-N
XLogP7.20
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.20
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-phenyl-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-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide (CID 25170415) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-phenyl-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-phenyl-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-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(-c6ccccc6)cn5)CC4)cc3)oc12.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is MZNTVTSBOKBKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2/c1-23(2)30-18-25(20-36)19-31-33(30)42-35(39-31)28-10-8-27(9-11-28)34(41)38-21-24-14-16-40(17-15-24)32-13-12-29(22-37-32)26-6-4-3-5-7-26/h3-13,18-19,22-24H,14-17,21H2,1-2H3,(H,38,41).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(5-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 555.68 g/mol, XLogP of 7.20, 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-phenyl-2-pyridinyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25170415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).