[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone

C26H22N4O2 — CID 58024923

IUPAC[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3noc4ccccc34)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C26H22N4O2/c1-19-9-10-21(18-20(19)11-12-22-6-4-5-13-27-22)26(31)30-16-14-29(15-17-30)25-23-7-2-3-8-24(23)32-28-25/h2-10,13,18H,14-17H2,1H3
InChIKeyLCIOJLSTBMDJJX-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.89
Rot. Bonds2

About [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone

[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone (PubChem CID 58024923) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
PubChem CID58024923
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3noc4ccccc34)CC2)cc1C#Cc1ccccn1
InChIInChI=1S/C26H22N4O2/c1-19-9-10-21(18-20(19)11-12-22-6-4-5-13-27-22)26(31)30-16-14-29(15-17-30)25-23-7-2-3-8-24(23)32-28-25/h2-10,13,18H,14-17H2,1H3
InChIKeyLCIOJLSTBMDJJX-UHFFFAOYSA-N
XLogP3.89
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)-4-(trifluoromethoxy)phenyl]methanone
CID 44512579
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 69039967
[4-methoxy-3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 53323847
[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]-[3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69038567
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288
6-[4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 69003377
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 46946002

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The IUPAC name of [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone (CID 58024923) is [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone.
What is the SMILES notation for [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The canonical SMILES for [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone is Cc1ccc(C(=O)N2CCN(c3noc4ccccc34)CC2)cc1C#Cc1ccccn1.
What is the InChIKey of [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The InChIKey is LCIOJLSTBMDJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-19-9-10-21(18-20(19)11-12-22-6-4-5-13-27-22)26(31)30-16-14-29(15-17-30)25-23-7-2-3-8-24(23)32-28-25/h2-10,13,18H,14-17H2,1H3.
What are the key properties of [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone has a molecular weight of 422.49 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-[4-methyl-3-(2-pyridin-2-ylethynyl)phenyl]methanone is sourced from PubChem (CID 58024923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).