5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine

C27H21N7OS — CID 122689028

IUPAC5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(C(Nc2cc(-c3ccc4sc(N)nc4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C27H21N7OS/c1-35-24-7-5-18(15-32-24)25(17-3-2-8-29-14-17)33-19-12-20(26-22(13-19)30-9-10-31-26)16-4-6-23-21(11-16)34-27(28)36-23/h2-15,25,33H,1H3,(H2,28,34)
InChIKeyDEVBFXPTCZWTSB-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.49
Rot. Bonds6

About 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine

5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine (PubChem CID 122689028) has the molecular formula C27H21N7OS and a molecular weight of 491.58 g/mol. Its IUPAC name is 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine
PubChem CID122689028
Molecular FormulaC27H21N7OS
Molecular Weight491.58 g/mol
Exact Mass491.15
IUPAC Name5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(C(Nc2cc(-c3ccc4sc(N)nc4c3)c3nccnc3c2)c2cccnc2)cn1
InChIInChI=1S/C27H21N7OS/c1-35-24-7-5-18(15-32-24)25(17-3-2-8-29-14-17)33-19-12-20(26-22(13-19)30-9-10-31-26)16-4-6-23-21(11-16)34-27(28)36-23/h2-15,25,33H,1H3,(H2,28,34)
InChIKeyDEVBFXPTCZWTSB-UHFFFAOYSA-N
XLogP5.49
TPSA111.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine (CID 122689028) is 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine is COc1ccc(C(Nc2cc(-c3ccc4sc(N)nc4c3)c3nccnc3c2)c2cccnc2)cn1.
What is the InChIKey of 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine?
The InChIKey is DEVBFXPTCZWTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7OS/c1-35-24-7-5-18(15-32-24)25(17-3-2-8-29-14-17)33-19-12-20(26-22(13-19)30-9-10-31-26)16-4-6-23-21(11-16)34-27(28)36-23/h2-15,25,33H,1H3,(H2,28,34).
What are the key properties of 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine?
5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine has a molecular weight of 491.58 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[[(6-methoxy-3-pyridinyl)-pyridin-3-ylmethyl]amino]quinoxalin-5-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 122689028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).