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

C21H19ClN4O2S — CID 71730246

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)C[C@H](C)N1
InChIInChI=1S/C21H19ClN4O2S/c1-11-9-26(10-12(2)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/t11-,12+
InChIKeyROAYKBBVDRJLKH-TXEJJXNPSA-N
MW426.93 g/mol
LogP4.30
Rot. Bonds2

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

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one (PubChem CID 71730246) 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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
PubChem CID71730246
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)C[C@H](C)N1
InChIInChI=1S/C21H19ClN4O2S/c1-11-9-26(10-12(2)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/t11-,12+
InChIKeyROAYKBBVDRJLKH-TXEJJXNPSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 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) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one is C[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)C[C@H](C)N1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The InChIKey is ROAYKBBVDRJLKH-TXEJJXNPSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-11-9-26(10-12(2)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/t11-,12+.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3R,5S)-3,5-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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 71730246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).