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

C24H23ClN4O2S — CID 167076216

IUPAC1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3c2CC(Cl)C(c2cc(O)cc4ccccc24)=N3)C(C)C1
InChIInChI=1S/C24H23ClN4O2S/c1-3-21(31)28-8-9-29(14(2)13-28)24-19-12-20(25)22(26-23(19)27-32-24)18-11-16(30)10-15-6-4-5-7-17(15)18/h3-7,10-11,14,20,30H,1,8-9,12-13H2,2H3
InChIKeyGOAWSLXYRIZPHM-UHFFFAOYSA-N
MW466.99 g/mol
LogP4.51
Rot. Bonds3

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

1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167076216) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID167076216
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC Name1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2snc3c2CC(Cl)C(c2cc(O)cc4ccccc24)=N3)C(C)C1
InChIInChI=1S/C24H23ClN4O2S/c1-3-21(31)28-8-9-29(14(2)13-28)24-19-12-20(25)22(26-23(19)27-32-24)18-11-16(30)10-15-6-4-5-7-17(15)18/h3-7,10-11,14,20,30H,1,8-9,12-13H2,2H3
InChIKeyGOAWSLXYRIZPHM-UHFFFAOYSA-N
XLogP4.51
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 135148735
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-[(3R)-3-[[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 135148882
1-[4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(3-hydroxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 134326727
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
1-[(2R,3R)-1-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-methylazetidin-3-yl]but-3-en-2-one
CID 147434536
1-[(2S)-4-[2-amino-5-chloro-3-fluoro-4-(3-hydroxynaphthalen-1-yl)benzenecarbothioyl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 147204301
1-[3-[6-(3-hydroxynaphthalen-1-yl)-1-benzofuran-2-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 151723731
1-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353
N-[(2R,3S)-1-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-methylazetidin-3-yl]prop-2-enamide
CID 135175870
1-[(2R)-4-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]-2-(hydroxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165523
1-[(3S)-4-[(7R)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 146380121

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one (CID 167076216) is 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[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-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2snc3c2CC(Cl)C(c2cc(O)cc4ccccc24)=N3)C(C)C1.
What is the InChIKey of 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is GOAWSLXYRIZPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S/c1-3-21(31)28-8-9-29(14(2)13-28)24-19-12-20(25)22(26-23(19)27-32-24)18-11-16(30)10-15-6-4-5-7-17(15)18/h3-7,10-11,14,20,30H,1,8-9,12-13H2,2H3.
What are the key properties of 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one?
1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 466.99 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-6-(3-hydroxynaphthalen-1-yl)-4,5-dihydro-[1,2]thiazolo[3,4-b]pyridin-3-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167076216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).