1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride

C27H29Cl2N5O2S2 — CID 87228674

IUPAC1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)C(C)C1.Cl.Cl
InChIInChI=1S/C27H27N5O2S2.2ClH/c1-18-16-32(19(2)33)13-11-22(18)23-17-35-27(30-23)31-26-24(34-20-8-4-3-5-9-20)14-21(15-29-26)36-25-10-6-7-12-28-25;;/h3-10,12,14-15,17-18,22H,11,13,16H2,1-2H3,(H,29,30,31);2*1H
InChIKeyGLCFUIPAEHONBC-UHFFFAOYSA-N
MW590.60 g/mol
LogP7.44
Rot. Bonds7

About 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride

1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 87228674) has the molecular formula C27H29Cl2N5O2S2 and a molecular weight of 590.60 g/mol. Its IUPAC name is 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride
PubChem CID87228674
Molecular FormulaC27H29Cl2N5O2S2
Molecular Weight590.60 g/mol
Exact Mass589.11
IUPAC Name1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)C(C)C1.Cl.Cl
InChIInChI=1S/C27H27N5O2S2.2ClH/c1-18-16-32(19(2)33)13-11-22(18)23-17-35-27(30-23)31-26-24(34-20-8-4-3-5-9-20)14-21(15-29-26)36-25-10-6-7-12-28-25;;/h3-10,12,14-15,17-18,22H,11,13,16H2,1-2H3,(H,29,30,31);2*1H
InChIKeyGLCFUIPAEHONBC-UHFFFAOYSA-N
XLogP7.44
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.60
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride (CID 87228674) is 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride is CC(=O)N1CCC(c2csc(Nc3ncc(Sc4ccccn4)cc3Oc3ccccc3)n2)C(C)C1.Cl.Cl.
What is the InChIKey of 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is GLCFUIPAEHONBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2S2.2ClH/c1-18-16-32(19(2)33)13-11-22(18)23-17-35-27(30-23)31-26-24(34-20-8-4-3-5-9-20)14-21(15-29-26)36-25-10-6-7-12-28-25;;/h3-10,12,14-15,17-18,22H,11,13,16H2,1-2H3,(H,29,30,31);2*1H.
What are the key properties of 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride?
1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 590.60 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-[2-[(3-phenoxy-5-pyridin-2-ylsulfanyl-2-pyridinyl)amino]-1,3-thiazol-4-yl]piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 87228674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).