3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride

C38H31Cl3N8O4S2 — CID 158418226

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride
SMILESCl.O=c1oc2cc(N3CCNCC3)ncc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/2C19H15ClN4O2S.ClH/c20-13-2-1-3-15-17(13)23-18(27-15)12-8-11-10-22-16(9-14(11)26-19(12)25)24-6-4-21-5-7-24;20-13-2-1-3-14-16(13)23-18(27-14)12-10-11-4-5-15(22-17(11)26-19(12)25)24-8-6-21-7-9-24;/h1-3,8-10,21H,4-7H2;1-5,10,21H,6-9H2;1H
InChIKeyLURCMBNAKAGKAH-UHFFFAOYSA-N
MW834.21 g/mol
LogP7.48
Rot. Bonds4

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride

3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride (PubChem CID 158418226) has the molecular formula C38H31Cl3N8O4S2 and a molecular weight of 834.21 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride
PubChem CID158418226
Molecular FormulaC38H31Cl3N8O4S2
Molecular Weight834.21 g/mol
Exact Mass832.10
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride
SMILESCl.O=c1oc2cc(N3CCNCC3)ncc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/2C19H15ClN4O2S.ClH/c20-13-2-1-3-15-17(13)23-18(27-15)12-8-11-10-22-16(9-14(11)26-19(12)25)24-6-4-21-5-7-24;20-13-2-1-3-14-16(13)23-18(27-14)12-10-11-4-5-15(22-17(11)26-19(12)25)24-8-6-21-7-9-24;/h1-3,8-10,21H,4-7H2;1-5,10,21H,6-9H2;1H
InChIKeyLURCMBNAKAGKAH-UHFFFAOYSA-N
XLogP7.48
TPSA142.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.21
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

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-(4-Chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one
CID 71730893
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
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one
CID 71731024
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-(4-ethylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
CID 71731025
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-(4-propan-2-ylpiperazin-1-yl)pyrano[2,3-b]pyridin-2-one
CID 71731280
3-(4-Chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one
CID 71731402

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride (CID 158418226) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride is Cl.O=c1oc2cc(N3CCNCC3)ncc2cc1-c1nc2c(Cl)cccc2s1.O=c1oc2nc(N3CCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride?
The InChIKey is LURCMBNAKAGKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H15ClN4O2S.ClH/c20-13-2-1-3-15-17(13)23-18(27-15)12-8-11-10-22-16(9-14(11)26-19(12)25)24-6-4-21-5-7-24;20-13-2-1-3-14-16(13)23-18(27-14)12-10-11-4-5-15(22-17(11)26-19(12)25)24-8-6-21-7-9-24;/h1-3,8-10,21H,4-7H2;1-5,10,21H,6-9H2;1H.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride has a molecular weight of 834.21 g/mol, XLogP of 7.48, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[2,3-b]pyridin-2-one;3-(4-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-ylpyrano[3,2-c]pyridin-2-one;hydrochloride is sourced from PubChem (CID 158418226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).