5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine

C25H25N7S — CID 175860843

IUPAC5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine
SMILESCN1CCC(N2C=CC=C(Nc3cc(-c4ccc5sc(N)nc5c4)c4nccnc4c3)C2)C1
InChIInChI=1S/C25H25N7S/c1-31-10-6-19(15-31)32-9-2-3-17(14-32)29-18-12-20(24-22(13-18)27-7-8-28-24)16-4-5-23-21(11-16)30-25(26)33-23/h2-5,7-9,11-13,19,29H,6,10,14-15H2,1H3,(H2,26,30)
InChIKeyJSAOSNRNSWQNCZ-UHFFFAOYSA-N
MW455.59 g/mol
LogP4.32
Rot. Bonds4

About 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine

5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine (PubChem CID 175860843) has the molecular formula C25H25N7S and a molecular weight of 455.59 g/mol. Its IUPAC name is 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine
PubChem CID175860843
Molecular FormulaC25H25N7S
Molecular Weight455.59 g/mol
Exact Mass455.19
IUPAC Name5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine
SMILESCN1CCC(N2C=CC=C(Nc3cc(-c4ccc5sc(N)nc5c4)c4nccnc4c3)C2)C1
InChIInChI=1S/C25H25N7S/c1-31-10-6-19(15-31)32-9-2-3-17(14-32)29-18-12-20(24-22(13-18)27-7-8-28-24)16-4-5-23-21(11-16)30-25(26)33-23/h2-5,7-9,11-13,19,29H,6,10,14-15H2,1H3,(H2,26,30)
InChIKeyJSAOSNRNSWQNCZ-UHFFFAOYSA-N
XLogP4.32
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine (CID 175860843) is 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine is CN1CCC(N2C=CC=C(Nc3cc(-c4ccc5sc(N)nc5c4)c4nccnc4c3)C2)C1.
What is the InChIKey of 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine?
The InChIKey is JSAOSNRNSWQNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7S/c1-31-10-6-19(15-31)32-9-2-3-17(14-32)29-18-12-20(24-22(13-18)27-7-8-28-24)16-4-5-23-21(11-16)30-25(26)33-23/h2-5,7-9,11-13,19,29H,6,10,14-15H2,1H3,(H2,26,30).
What are the key properties of 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine?
5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine has a molecular weight of 455.59 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[1-(1-methylpyrrolidin-3-yl)-2H-pyridin-3-yl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 175860843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).