1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone

C26H26N4O4 — CID 129454279

IUPAC1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone
SMILESCOc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)COc3ncnc4ccccc34)o2)c1
InChIInChI=1S/C26H26N4O4/c1-32-19-8-6-7-18(13-19)14-20-15-27-26(34-20)23-11-4-5-12-30(23)24(31)16-33-25-21-9-2-3-10-22(21)28-17-29-25/h2-3,6-10,13,15,17,23H,4-5,11-12,14,16H2,1H3/t23-/m0/s1
InChIKeyDHZLJKDLGYYXKB-QHCPKHFHSA-N
MW458.52 g/mol
LogP4.35
Rot. Bonds7

About 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone

1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone (PubChem CID 129454279) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone
PubChem CID129454279
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone
SMILESCOc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)COc3ncnc4ccccc34)o2)c1
InChIInChI=1S/C26H26N4O4/c1-32-19-8-6-7-18(13-19)14-20-15-27-26(34-20)23-11-4-5-12-30(23)24(31)16-33-25-21-9-2-3-10-22(21)28-17-29-25/h2-3,6-10,13,15,17,23H,4-5,11-12,14,16H2,1H3/t23-/m0/s1
InChIKeyDHZLJKDLGYYXKB-QHCPKHFHSA-N
XLogP4.35
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-ethoxy-1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125006300
2-(3-methoxyphenyl)-1-[(2R)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 125022669
1-[(2S)-2-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-quinazolin-4-yloxyethanone
CID 125010492
1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-quinazolin-4-yloxyethanone
CID 124949467
1-[2-[2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 110120976
1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 124989681
N-[2-[2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110120562
1-[2-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 124971867
1-[(2S)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-methoxyethanone
CID 124955389
1-[2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 132779984
1-[(2S)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-methoxyethanone
CID 124949491
1-[(2R)-2-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 124980046

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone?
The IUPAC name of 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone (CID 129454279) is 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone.
What is the SMILES notation for 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone?
The canonical SMILES for 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone is COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)COc3ncnc4ccccc34)o2)c1.
What is the InChIKey of 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone?
The InChIKey is DHZLJKDLGYYXKB-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-32-19-8-6-7-18(13-19)14-20-15-27-26(34-20)23-11-4-5-12-30(23)24(31)16-33-25-21-9-2-3-10-22(21)28-17-29-25/h2-3,6-10,13,15,17,23H,4-5,11-12,14,16H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone?
1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone has a molecular weight of 458.52 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-quinazolin-4-yloxyethanone is sourced from PubChem (CID 129454279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).