2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone

C20H20N4O3 — CID 110803012

IUPAC2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nc2cc(CC(=O)N3CCN(C(=O)c4cccnc4)CC3)ccc2o1
InChIInChI=1S/C20H20N4O3/c1-14-22-17-11-15(4-5-18(17)27-14)12-19(25)23-7-9-24(10-8-23)20(26)16-3-2-6-21-13-16/h2-6,11,13H,7-10,12H2,1H3
InChIKeyVXIFKEJYZSHFBN-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.06
Rot. Bonds3

About 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone

2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone (PubChem CID 110803012) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
PubChem CID110803012
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nc2cc(CC(=O)N3CCN(C(=O)c4cccnc4)CC3)ccc2o1
InChIInChI=1S/C20H20N4O3/c1-14-22-17-11-15(4-5-18(17)27-14)12-19(25)23-7-9-24(10-8-23)20(26)16-3-2-6-21-13-16/h2-6,11,13H,7-10,12H2,1H3
InChIKeyVXIFKEJYZSHFBN-UHFFFAOYSA-N
XLogP2.06
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methyl-1,3-benzoxazol-5-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110773791
2-(3-methylphenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110818393
N,N-dimethyl-4-[2-(2-methyl-1,3-benzoxazol-5-yl)acetyl]piperazine-1-sulfonamide
CID 110805132
2-(3,4-dihydro-2H-chromen-6-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110803001
N-cyclopentyl-4-[2-(2-methyl-1,3-benzoxazol-5-yl)acetyl]piperazine-1-carboxamide
CID 110813196
3,3-dimethyl-1-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110804061
(2,3-dimethylquinoxalin-6-yl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 108533154
methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801388
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
2-(2-bromophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 108924441
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(2-methyl-1,3-benzoxazol-5-yl)methanone
CID 110399523
[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 780116

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone (CID 110803012) is 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone is Cc1nc2cc(CC(=O)N3CCN(C(=O)c4cccnc4)CC3)ccc2o1.
What is the InChIKey of 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is VXIFKEJYZSHFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-14-22-17-11-15(4-5-18(17)27-14)12-19(25)23-7-9-24(10-8-23)20(26)16-3-2-6-21-13-16/h2-6,11,13H,7-10,12H2,1H3.
What are the key properties of 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone?
2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 364.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110803012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).