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

C23H19ClN4O2S — CID 135148735

IUPAC1-[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
SMILESC=CC(=O)N1CCN(c2snc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C23H19ClN4O2S/c1-2-20(30)27-7-9-28(10-8-27)23-18-13-19(24)21(25-22(18)26-31-23)17-12-15(29)11-14-5-3-4-6-16(14)17/h2-6,11-13,29H,1,7-10H2
InChIKeyKFGVQZSEBDUXSU-UHFFFAOYSA-N
MW450.95 g/mol
LogP4.71
Rot. Bonds3

About 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

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 (PubChem CID 135148735) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID135148735
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC Name1-[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
SMILESC=CC(=O)N1CCN(c2snc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C23H19ClN4O2S/c1-2-20(30)27-7-9-28(10-8-27)23-18-13-19(24)21(25-22(18)26-31-23)17-12-15(29)11-14-5-3-4-6-16(14)17/h2-6,11-13,29H,1,7-10H2
InChIKeyKFGVQZSEBDUXSU-UHFFFAOYSA-N
XLogP4.71
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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;5-chloro-6-(3-methoxynaphthalen-1-yl)-3-piperidin-1-yl-[1,2]thiazolo[3,4-b]pyridine;1-[4-[5-chloro-6-(3-methoxynaphthalen-1-yl)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane
CID 158149935
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-[4-[7-(3-aminoisoquinolin-1-yl)-6-chloro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;bis(1-[4-[6-chloro-7-(3-hydroxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one)
CID 164979582
1-[4-[5-chloro-7-fluoro-6-(2-methoxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 135148903
1-[4-[8-chloro-6-fluoro-4,7-bis(3-hydroxynaphthalen-1-yl)imidazo[4,5-c]quinolin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 160803631
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-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
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
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(oxan-4-ylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602186
1-[4-[6-chloro-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tris(1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-methoxyquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one)
CID 167533371
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-[3-[6-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]azetidin-1-yl]prop-2-en-1-one
CID 135275353

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)N1CCN(c2snc3nc(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 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?
The InChIKey is KFGVQZSEBDUXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-2-20(30)27-7-9-28(10-8-27)23-18-13-19(24)21(25-22(18)26-31-23)17-12-15(29)11-14-5-3-4-6-16(14)17/h2-6,11-13,29H,1,7-10H2.
What are the key properties of 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?
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 has a molecular weight of 450.95 g/mol, XLogP of 4.71, 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)-[1,2]thiazolo[3,4-b]pyridin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135148735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).