6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine

C22H22N6S — CID 140708020

IUPAC6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3ccc4ncc(N5CC(N6CCCC6)C5)nc4c3)cc2s1
InChIInChI=1S/C22H22N6S/c23-22-26-18-6-4-15(10-20(18)29-22)14-3-5-17-19(9-14)25-21(11-24-17)28-12-16(13-28)27-7-1-2-8-27/h3-6,9-11,16H,1-2,7-8,12-13H2,(H2,23,26)
InChIKeyLUIIZRZVVGBTAY-UHFFFAOYSA-N
MW402.53 g/mol
LogP3.77
Rot. Bonds3

About 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine

6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine (PubChem CID 140708020) has the molecular formula C22H22N6S and a molecular weight of 402.53 g/mol. Its IUPAC name is 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine
PubChem CID140708020
Molecular FormulaC22H22N6S
Molecular Weight402.53 g/mol
Exact Mass402.16
IUPAC Name6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3ccc4ncc(N5CC(N6CCCC6)C5)nc4c3)cc2s1
InChIInChI=1S/C22H22N6S/c23-22-26-18-6-4-15(10-20(18)29-22)14-3-5-17-19(9-14)25-21(11-24-17)28-12-16(13-28)27-7-1-2-8-27/h3-6,9-11,16H,1-2,7-8,12-13H2,(H2,23,26)
InChIKeyLUIIZRZVVGBTAY-UHFFFAOYSA-N
XLogP3.77
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine (CID 140708020) is 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3ccc4ncc(N5CC(N6CCCC6)C5)nc4c3)cc2s1.
What is the InChIKey of 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine?
The InChIKey is LUIIZRZVVGBTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6S/c23-22-26-18-6-4-15(10-20(18)29-22)14-3-5-17-19(9-14)25-21(11-24-17)28-12-16(13-28)27-7-1-2-8-27/h3-6,9-11,16H,1-2,7-8,12-13H2,(H2,23,26).
What are the key properties of 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine?
6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine has a molecular weight of 402.53 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 140708020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).