N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide

C28H25N5O3 — CID 153425555

IUPACN-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
SMILESCc1cc(Cc2cc(C(=O)NCc3ccc4c(N)noc4c3)ccn2)ccc1Cn1ccccc1=O
InChIInChI=1S/C28H25N5O3/c1-18-12-19(5-7-22(18)17-33-11-3-2-4-26(33)34)13-23-15-21(9-10-30-23)28(35)31-16-20-6-8-24-25(14-20)36-32-27(24)29/h2-12,14-15H,13,16-17H2,1H3,(H2,29,32)(H,31,35)
InChIKeyHSHFXCSEZIQOJZ-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.84
Rot. Bonds7

About N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide

N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (PubChem CID 153425555) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
PubChem CID153425555
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC NameN-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide
SMILESCc1cc(Cc2cc(C(=O)NCc3ccc4c(N)noc4c3)ccn2)ccc1Cn1ccccc1=O
InChIInChI=1S/C28H25N5O3/c1-18-12-19(5-7-22(18)17-33-11-3-2-4-26(33)34)13-23-15-21(9-10-30-23)28(35)31-16-20-6-8-24-25(14-20)36-32-27(24)29/h2-12,14-15H,13,16-17H2,1H3,(H2,29,32)(H,31,35)
InChIKeyHSHFXCSEZIQOJZ-UHFFFAOYSA-N
XLogP3.84
TPSA116.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide (CID 153425555) is N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is Cc1cc(Cc2cc(C(=O)NCc3ccc4c(N)noc4c3)ccn2)ccc1Cn1ccccc1=O.
What is the InChIKey of N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is HSHFXCSEZIQOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-18-12-19(5-7-22(18)17-33-11-3-2-4-26(33)34)13-23-15-21(9-10-30-23)28(35)31-16-20-6-8-24-25(14-20)36-32-27(24)29/h2-12,14-15H,13,16-17H2,1H3,(H2,29,32)(H,31,35).
What are the key properties of N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide?
N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1,2-benzoxazol-6-yl)methyl]-2-[[3-methyl-4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 153425555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).