1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

C21H20ClFN4O2S — CID 135165526

IUPAC1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3nc(-c4c(F)cccc4OC)c(Cl)cc23)[C@H](C)C1
InChIInChI=1S/C21H20ClFN4O2S/c1-4-17(28)26-8-9-27(12(2)11-26)21-13-10-14(22)19(24-20(13)25-30-21)18-15(23)6-5-7-16(18)29-3/h4-7,10,12H,1,8-9,11H2,2-3H3/t12-/m1/s1
InChIKeyRADXMPKSPCIOMD-GFCCVEGCSA-N
MW446.94 g/mol
LogP4.38
Rot. Bonds4

About 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one

1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 135165526) has the molecular formula C21H20ClFN4O2S and a molecular weight of 446.94 g/mol. Its IUPAC name is 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID135165526
Molecular FormulaC21H20ClFN4O2S
Molecular Weight446.94 g/mol
Exact Mass446.10
IUPAC Name1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3nc(-c4c(F)cccc4OC)c(Cl)cc23)[C@H](C)C1
InChIInChI=1S/C21H20ClFN4O2S/c1-4-17(28)26-8-9-27(12(2)11-26)21-13-10-14(22)19(24-20(13)25-30-21)18-15(23)6-5-7-16(18)29-3/h4-7,10,12H,1,8-9,11H2,2-3H3/t12-/m1/s1
InChIKeyRADXMPKSPCIOMD-GFCCVEGCSA-N
XLogP4.38
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 135148922
1-[(3R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 122602009
1-[(3S)-4-(6-bromo-5-chloro-7-fluoro-2,1-benzothiazol-3-yl)-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 163934139
1-[(3S)-4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-hydroxy-1-(2-methoxy-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 170286143
1-[4-[5-chloro-6-(5-methyl-1H-indazol-4-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-ethylpiperazin-1-yl]prop-2-en-1-one
CID 146440008
1-[(3R)-4-[6-fluoro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 165388997
1-[4-[5-chloro-7-fluoro-6-(2-fluoro-6-hydroxyphenyl)-2,1-benzothiazol-3-yl]-3-(difluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 137297894
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281586
1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 165103439
(7R)-16-chloro-15-(2-fluoro-6-methoxyphenyl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-(trideuteriomethyl)-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 156732222
tert-butyl 4-[2,6-dichloro-7-(2-fluoro-6-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155344994
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[2-(1-hydroxyethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 170168176

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 135165526) is 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2snc3nc(-c4c(F)cccc4OC)c(Cl)cc23)[C@H](C)C1.
What is the InChIKey of 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is RADXMPKSPCIOMD-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20ClFN4O2S/c1-4-17(28)26-8-9-27(12(2)11-26)21-13-10-14(22)19(24-20(13)25-30-21)18-15(23)6-5-7-16(18)29-3/h4-7,10,12H,1,8-9,11H2,2-3H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 446.94 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-[5-chloro-6-(2-fluoro-6-methoxyphenyl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135165526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).