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

C22H21ClN4O2S — CID 71730247

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)C[C@H](C)N1C
InChIInChI=1S/C22H21ClN4O2S/c1-12-10-27(11-13(2)26(12)3)18-8-7-14-9-15(22(28)29-20(14)24-18)21-25-19-16(23)5-4-6-17(19)30-21/h4-9,12-13H,10-11H2,1-3H3/t12-,13+
InChIKeyRFUOLDFXNKIEGC-BETUJISGSA-N
MW440.96 g/mol
LogP4.65
Rot. Bonds2

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

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one (PubChem CID 71730247) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
PubChem CID71730247
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESC[C@@H]1CN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)C[C@H](C)N1C
InChIInChI=1S/C22H21ClN4O2S/c1-12-10-27(11-13(2)26(12)3)18-8-7-14-9-15(22(28)29-20(14)24-18)21-25-19-16(23)5-4-6-17(19)30-21/h4-9,12-13H,10-11H2,1-3H3/t12-,13+
InChIKeyRFUOLDFXNKIEGC-BETUJISGSA-N
XLogP4.65
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 54.65
H-Bond Donors ≤ 50
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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 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) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-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)N1C.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The InChIKey is RFUOLDFXNKIEGC-BETUJISGSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-12-10-27(11-13(2)26(12)3)18-8-7-14-9-15(22(28)29-20(14)24-18)21-25-19-16(23)5-4-6-17(19)30-21/h4-9,12-13H,10-11H2,1-3H3/t12-,13+.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one has a molecular weight of 440.96 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 71730247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).