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

C29H28BrN5O2 — CID 25170211

IUPACN-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(Br)cn5)CC4)cc3)oc12
InChIInChI=1S/C29H28BrN5O2/c1-18(2)24-13-20(15-31)14-25-27(24)37-29(34-25)22-5-3-21(4-6-22)28(36)33-16-19-9-11-35(12-10-19)26-8-7-23(30)17-32-26/h3-8,13-14,17-19H,9-12,16H2,1-2H3,(H,33,36)
InChIKeySECXOLZQVJKIPR-UHFFFAOYSA-N
MW558.48 g/mol
LogP6.29
Rot. Bonds6

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

N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (PubChem CID 25170211) has the molecular formula C29H28BrN5O2 and a molecular weight of 558.48 g/mol. Its IUPAC name is N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
PubChem CID25170211
Molecular FormulaC29H28BrN5O2
Molecular Weight558.48 g/mol
Exact Mass557.14
IUPAC NameN-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide
SMILESCC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(Br)cn5)CC4)cc3)oc12
InChIInChI=1S/C29H28BrN5O2/c1-18(2)24-13-20(15-31)14-25-27(24)37-29(34-25)22-5-3-21(4-6-22)28(36)33-16-19-9-11-35(12-10-19)26-8-7-23(30)17-32-26/h3-8,13-14,17-19H,9-12,16H2,1-2H3,(H,33,36)
InChIKeySECXOLZQVJKIPR-UHFFFAOYSA-N
XLogP6.29
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The IUPAC name of N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide (CID 25170211) is N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide.
What is the SMILES notation for N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The canonical SMILES for N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is CC(C)c1cc(C#N)cc2nc(-c3ccc(C(=O)NCC4CCN(c5ccc(Br)cn5)CC4)cc3)oc12.
What is the InChIKey of N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
The InChIKey is SECXOLZQVJKIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O2/c1-18(2)24-13-20(15-31)14-25-27(24)37-29(34-25)22-5-3-21(4-6-22)28(36)33-16-19-9-11-35(12-10-19)26-8-7-23(30)17-32-26/h3-8,13-14,17-19H,9-12,16H2,1-2H3,(H,33,36).
What are the key properties of N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide?
N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide has a molecular weight of 558.48 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(5-bromo-2-pyridinyl)piperidin-4-yl]methyl]-4-(5-cyano-7-propan-2-yl-1,3-benzoxazol-2-yl)benzamide is sourced from PubChem (CID 25170211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).