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(2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride

C22H27ClN6O2S2 — CID 177216782

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride
SMILESCOc1cc(C)c(Sc2cnc(Nc3cnccn3)s2)cc1C(=O)N1CCNCC1(C)C.Cl
InChIInChI=1S/C22H26N6O2S2.ClH/c1-14-9-16(30-4)15(20(29)28-8-7-24-13-22(28,2)3)10-17(14)31-19-12-26-21(32-19)27-18-11-23-5-6-25-18;/h5-6,9-12,24H,7-8,13H2,1-4H3,(H,25,26,27);1H
InChIKeyQMAHEGAMCGPRDI-UHFFFAOYSA-N
MW507.09 g/mol
LogP4.39
Rot. Bonds6

About (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride

(2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride (PubChem CID 177216782) has the molecular formula C22H27ClN6O2S2 and a molecular weight of 507.09 g/mol. Its IUPAC name is (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride
PubChem CID177216782
Molecular FormulaC22H27ClN6O2S2
Molecular Weight507.09 g/mol
Exact Mass506.13
IUPAC Name(2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride
SMILESCOc1cc(C)c(Sc2cnc(Nc3cnccn3)s2)cc1C(=O)N1CCNCC1(C)C.Cl
InChIInChI=1S/C22H26N6O2S2.ClH/c1-14-9-16(30-4)15(20(29)28-8-7-24-13-22(28,2)3)10-17(14)31-19-12-26-21(32-19)27-18-11-23-5-6-25-18;/h5-6,9-12,24H,7-8,13H2,1-4H3,(H,25,26,27);1H
InChIKeyQMAHEGAMCGPRDI-UHFFFAOYSA-N
XLogP4.39
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.09
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride?
The IUPAC name of (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride (CID 177216782) is (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride?
The canonical SMILES for (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride is COc1cc(C)c(Sc2cnc(Nc3cnccn3)s2)cc1C(=O)N1CCNCC1(C)C.Cl.
What is the InChIKey of (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride?
The InChIKey is QMAHEGAMCGPRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2.ClH/c1-14-9-16(30-4)15(20(29)28-8-7-24-13-22(28,2)3)10-17(14)31-19-12-26-21(32-19)27-18-11-23-5-6-25-18;/h5-6,9-12,24H,7-8,13H2,1-4H3,(H,25,26,27);1H.
What are the key properties of (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride?
(2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride has a molecular weight of 507.09 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpiperazin-1-yl)-[2-methoxy-4-methyl-5-[[2-(pyrazin-2-ylamino)-1,3-thiazol-5-yl]sulfanyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 177216782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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