3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one

C26H23ClN4O3S — CID 123221480

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESO=C1C=CCCC1CN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1
InChIInChI=1S/C26H23ClN4O3S/c27-19-5-3-7-21-23(19)29-25(35-21)18-14-16-8-9-22(28-24(16)34-26(18)33)31-12-10-30(11-13-31)15-17-4-1-2-6-20(17)32/h2-3,5-9,14,17H,1,4,10-13,15H2
InChIKeyINASTXBTBDEQMQ-UHFFFAOYSA-N
MW507.02 g/mol
LogP4.78
Rot. Bonds4

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one (PubChem CID 123221480) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
PubChem CID123221480
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
SMILESO=C1C=CCCC1CN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1
InChIInChI=1S/C26H23ClN4O3S/c27-19-5-3-7-21-23(19)29-25(35-21)18-14-16-8-9-22(28-24(16)34-26(18)33)31-12-10-30(11-13-31)15-17-4-1-2-6-20(17)32/h2-3,5-9,14,17H,1,4,10-13,15H2
InChIKeyINASTXBTBDEQMQ-UHFFFAOYSA-N
XLogP4.78
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one (CID 123221480) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one is O=C1C=CCCC1CN1CCN(c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3n2)CC1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
The InChIKey is INASTXBTBDEQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c27-19-5-3-7-21-23(19)29-25(35-21)18-14-16-8-9-22(28-24(16)34-26(18)33)31-12-10-30(11-13-31)15-17-4-1-2-6-20(17)32/h2-3,5-9,14,17H,1,4,10-13,15H2.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one has a molecular weight of 507.02 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-[4-[(2-oxocyclohex-3-en-1-yl)methyl]piperazin-1-yl]pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 123221480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).