1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one

C22H20ClN5O2 — CID 138489669

IUPAC1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2noc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C22H20ClN5O2/c1-3-20(29)27-6-8-28(9-7-27)22-15-10-17(23)14(11-19(15)30-26-22)21-13(2)4-5-18-16(21)12-24-25-18/h3-5,10-12H,1,6-9H2,2H3,(H,24,25)
InChIKeyIIQNRXAINXEUMR-UHFFFAOYSA-N
MW421.89 g/mol
LogP4.17
Rot. Bonds3

About 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 138489669) has the molecular formula C22H20ClN5O2 and a molecular weight of 421.89 g/mol. Its IUPAC name is 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID138489669
Molecular FormulaC22H20ClN5O2
Molecular Weight421.89 g/mol
Exact Mass421.13
IUPAC Name1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2noc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1
InChIInChI=1S/C22H20ClN5O2/c1-3-20(29)27-6-8-28(9-7-27)22-15-10-17(23)14(11-19(15)30-26-22)21-13(2)4-5-18-16(21)12-24-25-18/h3-5,10-12H,1,6-9H2,2H3,(H,24,25)
InChIKeyIIQNRXAINXEUMR-UHFFFAOYSA-N
XLogP4.17
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6,8-dichloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134471677
6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one
CID 159683392
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118010646
1-[3-[7-chloro-6-(5-methyl-1H-indazol-4-yl)quinazolin-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 175740466
1-[4-[6-chloro-8-cyclopropyloxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167613274
1-[4-[6-chloro-2-[dimethylamino(ethyl)amino]-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146471912
6-chloro-7-(5-methyl-1H-indazol-4-yl)-1-(2-propan-2-ylphenyl)-4-(2-prop-2-enoyl-2,7-diazaspiro[3.5]nonan-7-yl)quinazolin-2-one
CID 146642228
N-[2-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]oxyethyl]acetamide
CID 118019122
8-chloro-6-fluoro-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carbonitrile
CID 155208725
1-[4-[4-(5-methyl-1H-indazol-4-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methyl]furo[2,3-f]quinazolin-9-yl]piperazin-1-yl]prop-2-en-1-one
CID 156697432
1-[4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122606460
1-[4-[6-chloro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]-2-(4-chlorophenyl)-2-iminoethanone
CID 176669795

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 138489669) is 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2noc3cc(-c4c(C)ccc5[nH]ncc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IIQNRXAINXEUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O2/c1-3-20(29)27-6-8-28(9-7-27)22-15-10-17(23)14(11-19(15)30-26-22)21-13(2)4-5-18-16(21)12-24-25-18/h3-5,10-12H,1,6-9H2,2H3,(H,24,25).
What are the key properties of 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 421.89 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-1,2-benzoxazol-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138489669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).