1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one

C44H38N12O4S2 — CID 90872746

IUPAC1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one
SMILESCC1CN(c2ncc(N3C(=O)CN(c4nccnc4Oc4ccc(Nc5nc6ccccc6s5)cc4)CC3C)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1
InChIInChI=1S/C44H38N12O4S2/c1-26-22-54(24-37(57)48-26)40-42(60-31-17-13-29(14-18-31)50-44-52-33-8-4-6-10-35(33)62-44)53-36(21-47-40)56-27(2)23-55(25-38(56)58)39-41(46-20-19-45-39)59-30-15-11-28(12-16-30)49-43-51-32-7-3-5-9-34(32)61-43/h3-21,26-27H,22-25H2,1-2H3,(H,48,57)(H,49,51)(H,50,52)
InChIKeyYRQMYFLIRGRRGT-UHFFFAOYSA-N
MW863.00 g/mol
LogP8.12
Rot. Bonds11

About 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one

1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one (PubChem CID 90872746) has the molecular formula C44H38N12O4S2 and a molecular weight of 863.00 g/mol. Its IUPAC name is 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one
PubChem CID90872746
Molecular FormulaC44H38N12O4S2
Molecular Weight863.00 g/mol
Exact Mass862.26
IUPAC Name1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one
SMILESCC1CN(c2ncc(N3C(=O)CN(c4nccnc4Oc4ccc(Nc5nc6ccccc6s5)cc4)CC3C)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1
InChIInChI=1S/C44H38N12O4S2/c1-26-22-54(24-37(57)48-26)40-42(60-31-17-13-29(14-18-31)50-44-52-33-8-4-6-10-35(33)62-44)53-36(21-47-40)56-27(2)23-55(25-38(56)58)39-41(46-20-19-45-39)59-30-15-11-28(12-16-30)49-43-51-32-7-3-5-9-34(32)61-43/h3-21,26-27H,22-25H2,1-2H3,(H,48,57)(H,49,51)(H,50,52)
InChIKeyYRQMYFLIRGRRGT-UHFFFAOYSA-N
XLogP8.12
TPSA175.75 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.00
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one with MolForge

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Related Compounds

N-(4-(3-morpholinopyridin-2-yloxy)phenyl)benzo[d]thiazol-2-amine
CID 59327176
N-[4-(3-morpholin-4-ylpyrazin-2-yl)oxyphenyl]-1,3-benzothiazol-2-amine
CID 46209045
2-[1-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-4-yl]propan-2-ol
CID 46209046
N-[4-[3-[4-(methoxymethyl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]-1,3-benzothiazol-2-amine
CID 59351376
1-[4-[2-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]-3-pyridinyl]piperazin-1-yl]ethanone
CID 59326780
N-(6-Ethoxy-benzothiazol-2-yl)-2-(4-pyridin-2-yl-piperazin-1-yl)-acetamide
CID 649685
5-(1,3-benzothiazol-2-yl)-2-[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-6-[[(3R)-piperidin-3-yl]amino]-1,3-diazinan-4-one
CID 134612222
1-[4-Fluoro-4-[2-[(3-phenoxy-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291719
2-(Dimethylamino)-1-[4-[2-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone
CID 59291808
(2R)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
CID 59351190
(2S)-1-[4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
CID 59351210
1-[4-[3-[4-(1,3-Benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]piperidin-1-yl]-2-fluoropropan-1-one
CID 59351275

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one?
The IUPAC name of 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one (CID 90872746) is 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one.
What is the SMILES notation for 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one?
The canonical SMILES for 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one is CC1CN(c2ncc(N3C(=O)CN(c4nccnc4Oc4ccc(Nc5nc6ccccc6s5)cc4)CC3C)nc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC(=O)N1.
What is the InChIKey of 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one?
The InChIKey is YRQMYFLIRGRRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N12O4S2/c1-26-22-54(24-37(57)48-26)40-42(60-31-17-13-29(14-18-31)50-44-52-33-8-4-6-10-35(33)62-44)53-36(21-47-40)56-27(2)23-55(25-38(56)58)39-41(46-20-19-45-39)59-30-15-11-28(12-16-30)49-43-51-32-7-3-5-9-34(32)61-43/h3-21,26-27H,22-25H2,1-2H3,(H,48,57)(H,49,51)(H,50,52).
What are the key properties of 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one?
1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one has a molecular weight of 863.00 g/mol, XLogP of 8.12, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(1,3-benzothiazol-2-ylamino)phenoxy]-5-(3-methyl-5-oxopiperazin-1-yl)pyrazin-2-yl]-4-[3-[4-(1,3-benzothiazol-2-ylamino)phenoxy]pyrazin-2-yl]-6-methylpiperazin-2-one is sourced from PubChem (CID 90872746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).