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

C20H17ClN4O2S — CID 71731402

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(N3CCCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H17ClN4O2S/c21-14-3-1-4-15-17(14)24-19(28-15)13-11-12-5-6-16(23-18(12)27-20(13)26)25-9-2-7-22-8-10-25/h1,3-6,11,22H,2,7-10H2
InChIKeyACRMRNRAPTVPIH-UHFFFAOYSA-N
MW412.90 g/mol
LogP3.92
Rot. Bonds2

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

3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one (PubChem CID 71731402) has the molecular formula C20H17ClN4O2S and a molecular weight of 412.90 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one
PubChem CID71731402
Molecular FormulaC20H17ClN4O2S
Molecular Weight412.90 g/mol
Exact Mass412.08
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one
SMILESO=c1oc2nc(N3CCCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H17ClN4O2S/c21-14-3-1-4-15-17(14)24-19(28-15)13-11-12-5-6-16(23-18(12)27-20(13)26)25-9-2-7-22-8-10-25/h1,3-6,11,22H,2,7-10H2
InChIKeyACRMRNRAPTVPIH-UHFFFAOYSA-N
XLogP3.92
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.92
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-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one (CID 71731402) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one is O=c1oc2nc(N3CCCNCC3)ccc2cc1-c1nc2c(Cl)cccc2s1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one?
The InChIKey is ACRMRNRAPTVPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S/c21-14-3-1-4-15-17(14)24-19(28-15)13-11-12-5-6-16(23-18(12)27-20(13)26)25-9-2-7-22-8-10-25/h1,3-6,11,22H,2,7-10H2.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one has a molecular weight of 412.90 g/mol, XLogP of 3.92, 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-(1,4-diazepan-1-yl)pyrano[2,3-b]pyridin-2-one is sourced from PubChem (CID 71731402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).