1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone

C29H29N7O2S — CID 122689076

IUPAC1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(C(Nc2cc(-c3ccc4sc(N)nc4c3)c3nccnc3c2)C2CCN(C(C)=O)CC2)cn1
InChIInChI=1S/C29H29N7O2S/c1-17(37)36-11-7-18(8-12-36)27(20-4-6-26(38-2)33-16-20)34-21-14-22(28-24(15-21)31-9-10-32-28)19-3-5-25-23(13-19)35-29(30)39-25/h3-6,9-10,13-16,18,27,34H,7-8,11-12H2,1-2H3,(H2,30,35)
InChIKeyHLDRKUJTSDFPEK-UHFFFAOYSA-N
MW539.67 g/mol
LogP5.30
Rot. Bonds6

About 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone

1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone (PubChem CID 122689076) has the molecular formula C29H29N7O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone
PubChem CID122689076
Molecular FormulaC29H29N7O2S
Molecular Weight539.67 g/mol
Exact Mass539.21
IUPAC Name1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(C(Nc2cc(-c3ccc4sc(N)nc4c3)c3nccnc3c2)C2CCN(C(C)=O)CC2)cn1
InChIInChI=1S/C29H29N7O2S/c1-17(37)36-11-7-18(8-12-36)27(20-4-6-26(38-2)33-16-20)34-21-14-22(28-24(15-21)31-9-10-32-28)19-3-5-25-23(13-19)35-29(30)39-25/h3-6,9-10,13-16,18,27,34H,7-8,11-12H2,1-2H3,(H2,30,35)
InChIKeyHLDRKUJTSDFPEK-UHFFFAOYSA-N
XLogP5.30
TPSA119.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone (CID 122689076) is 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone is COc1ccc(C(Nc2cc(-c3ccc4sc(N)nc4c3)c3nccnc3c2)C2CCN(C(C)=O)CC2)cn1.
What is the InChIKey of 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is HLDRKUJTSDFPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2S/c1-17(37)36-11-7-18(8-12-36)27(20-4-6-26(38-2)33-16-20)34-21-14-22(28-24(15-21)31-9-10-32-28)19-3-5-25-23(13-19)35-29(30)39-25/h3-6,9-10,13-16,18,27,34H,7-8,11-12H2,1-2H3,(H2,30,35).
What are the key properties of 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 539.67 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[8-(2-amino-1,3-benzothiazol-5-yl)quinoxalin-6-yl]amino]-(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 122689076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).