3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one

C21H19ClN4O2S — CID 78161841

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
SMILESCC1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)C(C)CN1
InChIInChI=1S/C21H19ClN4O2S/c1-11-10-26(12(2)9-23-11)17-7-6-13-8-14(21(27)28-19(13)24-17)20-25-18-15(22)4-3-5-16(18)29-20/h3-8,11-12,23H,9-10H2,1-2H3
InChIKeyKHTBWQBXLUSKSC-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.30
Rot. Bonds2

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one (PubChem CID 78161841) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
PubChem CID78161841
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
SMILESCC1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)C(C)CN1
InChIInChI=1S/C21H19ClN4O2S/c1-11-10-26(12(2)9-23-11)17-7-6-13-8-14(21(27)28-19(13)24-17)20-25-18-15(22)4-3-5-16(18)29-20/h3-8,11-12,23H,9-10H2,1-2H3
InChIKeyKHTBWQBXLUSKSC-UHFFFAOYSA-N
XLogP4.30
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,5-dimethylpiperazin-1-yl]chromen-2-one
CID 71621233
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730246
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730247
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730514
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(2R,5S)-2,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730515
3-(1,3-Benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one
CID 71730892
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one
CID 71730893
3-(1,3-Benzothiazol-2-yl)-7-(4-methylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
CID 71730894
3-(1,3-Benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730895
3-(4-chlorobenzo[d]thiazol-2-yl)-7-(4-methylpiperazin-1-yl)-2H-pyrano[2,3-b]pyridin-2-one
CID 71730896
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-hydroxyphenyl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730897
t-butyl 4-(3-(4-chlorobenzo[d]thiazol-2-yl)-2-oxo-2H-pyrano[3,2-c]pyridin-7-yl)piperazine-1-carboxylate
CID 71731023

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one (CID 78161841) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one is CC1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)C(C)CN1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
The InChIKey is KHTBWQBXLUSKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-11-10-26(12(2)9-23-11)17-7-6-13-8-14(21(27)28-19(13)24-17)20-25-18-15(22)4-3-5-16(18)29-20/h3-8,11-12,23H,9-10H2,1-2H3.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one has a molecular weight of 426.93 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(2,5-dimethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 78161841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).