4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide

C29H29N5O2 — CID 25170213

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccccn5)CC4)cc3)oc12
InChIInChI=1S/C29H29N5O2/c1-19(2)24-15-21(17-30)16-25-27(24)36-29(33-25)23-8-6-22(7-9-23)28(35)32-18-20-10-13-34(14-11-20)26-5-3-4-12-31-26/h3-9,12,15-16,19-20H,10-11,13-14,18H2,1-2H3,(H,32,35)
InChIKeyZYPHKPVYXZJGFZ-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.53
Rot. Bonds6

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (PubChem CID 25170213) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
PubChem CID25170213
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccccn5)CC4)cc3)oc12
InChIInChI=1S/C29H29N5O2/c1-19(2)24-15-21(17-30)16-25-27(24)36-29(33-25)23-8-6-22(7-9-23)28(35)32-18-20-10-13-34(14-11-20)26-5-3-4-12-31-26/h3-9,12,15-16,19-20H,10-11,13-14,18H2,1-2H3,(H,32,35)
InChIKeyZYPHKPVYXZJGFZ-UHFFFAOYSA-N
XLogP5.53
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.53
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-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide (CID 25170213) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide.
What is the SMILES notation for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The canonical SMILES for 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccccn5)CC4)cc3)oc12.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
The InChIKey is ZYPHKPVYXZJGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-19(2)24-15-21(17-30)16-25-27(24)36-29(33-25)23-8-6-22(7-9-23)28(35)32-18-20-10-13-34(14-11-20)26-5-3-4-12-31-26/h3-9,12,15-16,19-20H,10-11,13-14,18H2,1-2H3,(H,32,35).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[(1-pyridin-2-ylpiperidin-4-yl)methyl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 5.53, 6 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-pyridin-2-ylpiperidin-4-yl)methyl]benzamide is sourced from PubChem (CID 25170213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).