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

C38H39N5O2 — CID 25170418

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)c1ccccc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIInChI=1S/C38H39N5O2/c1-24(2)31-7-5-6-8-32(31)30-13-14-35(40-23-30)43-17-15-26(16-18-43)22-41-37(44)28-9-11-29(12-10-28)38-42-34-20-27(21-39)19-33(25(3)4)36(34)45-38/h5-14,19-20,23-26H,15-18,22H2,1-4H3,(H,41,44)
InChIKeyQTWFJQZPRZYDRJ-UHFFFAOYSA-N
MW597.76 g/mol
LogP8.32
Rot. Bonds8

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

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (PubChem CID 25170418) has the molecular formula C38H39N5O2 and a molecular weight of 597.76 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(2-propan-2-ylphenyl)-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-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
PubChem CID25170418
Molecular FormulaC38H39N5O2
Molecular Weight597.76 g/mol
Exact Mass597.31
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)c1ccccc1-c1ccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)nc1
InChIInChI=1S/C38H39N5O2/c1-24(2)31-7-5-6-8-32(31)30-13-14-35(40-23-30)43-17-15-26(16-18-43)22-41-37(44)28-9-11-29(12-10-28)38-42-34-20-27(21-39)19-33(25(3)4)36(34)45-38/h5-14,19-20,23-26H,15-18,22H2,1-4H3,(H,41,44)
InChIKeyQTWFJQZPRZYDRJ-UHFFFAOYSA-N
XLogP8.32
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.76
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

Incb-086550
CID 135146787
2,4-dimethyl-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1291502
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(4-(trifluoromethyl)pyrimidin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25108841
rac-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25108843
(R)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25151849
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25151850
cis-N-((4-(4-tert-butylphenyl)cyclohexyl)methyl)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)benzamide
CID 25151990
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25169787
Methyl 6-(4-((4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)benzamido)methyl)piperidin-1-yl)picolinate
CID 25170006
Methyl 6-(4-((4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)benzamido)methyl)piperidin-1-yl)nicotinate
CID 25170007
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(4-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25170008
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(6-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25170009

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(2-propan-2-ylphenyl)-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-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide (CID 25170418) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(2-propan-2-ylphenyl)-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-(2-propan-2-ylphenyl)-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-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is CC(C)c1ccccc1-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-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is QTWFJQZPRZYDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N5O2/c1-24(2)31-7-5-6-8-32(31)30-13-14-35(40-23-30)43-17-15-26(16-18-43)22-41-37(44)28-9-11-29(12-10-28)38-42-34-20-27(21-39)19-33(25(3)4)36(34)45-38/h5-14,19-20,23-26H,15-18,22H2,1-4H3,(H,41,44).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-[5-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 597.76 g/mol, XLogP of 8.32, 8 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-(2-propan-2-ylphenyl)-2-pyridinyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 25170418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).