4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide

C30H31N5O3 — CID 53323689

IUPAC4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1cccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)n1
InChIInChI=1S/C30H31N5O3/c1-19(2)24-15-21(17-31)16-25-28(24)38-30(33-25)23-9-7-22(8-10-23)29(36)32-18-20-11-13-35(14-12-20)26-5-4-6-27(34-26)37-3/h4-10,15-16,19-20H,11-14,18H2,1-3H3,(H,32,36)
InChIKeyHTYLOAKLQSNGKD-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.54
Rot. Bonds7

About 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide

4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide (PubChem CID 53323689) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide
PubChem CID53323689
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide
SMILESCOc1cccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)n1
InChIInChI=1S/C30H31N5O3/c1-19(2)24-15-21(17-31)16-25-28(24)38-30(33-25)23-9-7-22(8-10-23)29(36)32-18-20-11-13-35(14-12-20)26-5-4-6-27(34-26)37-3/h4-10,15-16,19-20H,11-14,18H2,1-3H3,(H,32,36)
InChIKeyHTYLOAKLQSNGKD-UHFFFAOYSA-N
XLogP5.54
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(6-methoxy-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-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide (CID 53323689) is 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-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-(6-methoxy-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-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide is COc1cccc(N2CCC(CNC(=O)c3ccc(-c4nc5cc(C#N)cc(C(C)C)c5o4)cc3)CC2)n1.
What is the InChIKey of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is HTYLOAKLQSNGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-19(2)24-15-21(17-31)16-25-28(24)38-30(33-25)23-9-7-22(8-10-23)29(36)32-18-20-11-13-35(14-12-20)26-5-4-6-27(34-26)37-3/h4-10,15-16,19-20H,11-14,18H2,1-3H3,(H,32,36).
What are the key properties of 4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide?
4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)-N-[[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 509.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-(6-methoxy-2-pyridinyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 53323689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).