N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide

C21H24N8OS — CID 143718385

IUPACN-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide
SMILES[H]/N=C/N(/N=N/[H])c1ccc(OCc2csc(C3CCN(c4ncc(C)cn4)CC3)n2)cc1
InChIInChI=1S/C21H24N8OS/c1-15-10-24-21(25-11-15)28-8-6-16(7-9-28)20-26-17(13-31-20)12-30-19-4-2-18(3-5-19)29(14-22)27-23/h2-5,10-11,13-14,16,22-23H,6-9,12H2,1H3/b22-14+,27-23+
InChIKeyADVMRSMTSDSJRF-RHZJBGMRSA-N
MW436.55 g/mol
LogP4.56
Rot. Bonds8

About N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide

N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide (PubChem CID 143718385) has the molecular formula C21H24N8OS and a molecular weight of 436.55 g/mol. Its IUPAC name is N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide.

Molecular Properties

Compound NameN-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide
PubChem CID143718385
Molecular FormulaC21H24N8OS
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC NameN-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide
SMILES[H]/N=C/N(/N=N/[H])c1ccc(OCc2csc(C3CCN(c4ncc(C)cn4)CC3)n2)cc1
InChIInChI=1S/C21H24N8OS/c1-15-10-24-21(25-11-15)28-8-6-16(7-9-28)20-26-17(13-31-20)12-30-19-4-2-18(3-5-19)29(14-22)27-23/h2-5,10-11,13-14,16,22-23H,6-9,12H2,1H3/b22-14+,27-23+
InChIKeyADVMRSMTSDSJRF-RHZJBGMRSA-N
XLogP4.56
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-diazenyl-N-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]ethanimidamide
CID 143718419
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(trifluoromethylsulfanyl)phenoxy]methyl]-1,3-thiazole
CID 25024519
N-amino-N-[4-[(2-pyrrolidin-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanimidamide
CID 143718393
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(triazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 58317510
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;hydrobromide
CID 51347381
2-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 25025906
2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]-4-[[6-(triazol-1-yl)-3-pyridinyl]oxymethyl]-1,3-thiazole
CID 129040762
ethanesulfonic acid;2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 51347382
1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-methylphenyl]-N-methylmethanimine oxide
CID 142418739
2-[1-(4,5-dichloropyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 25025701
1-[4-[[2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]-3-fluorophenyl]-N-methylmethanimine
CID 142418782
2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[3-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
CID 25024318

Frequently Asked Questions

What is the IUPAC name of N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide?
The IUPAC name of N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide (CID 143718385) is N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide.
What is the SMILES notation for N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide?
The canonical SMILES for N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide is [H]/N=C/N(/N=N/[H])c1ccc(OCc2csc(C3CCN(c4ncc(C)cn4)CC3)n2)cc1.
What is the InChIKey of N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide?
The InChIKey is ADVMRSMTSDSJRF-RHZJBGMRSA-N. The full InChI is InChI=1S/C21H24N8OS/c1-15-10-24-21(25-11-15)28-8-6-16(7-9-28)20-26-17(13-31-20)12-30-19-4-2-18(3-5-19)29(14-22)27-23/h2-5,10-11,13-14,16,22-23H,6-9,12H2,1H3/b22-14+,27-23+.
What are the key properties of N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide?
N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide has a molecular weight of 436.55 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazenyl-N-[4-[[2-[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]-1,3-thiazol-4-yl]methoxy]phenyl]methanimidamide is sourced from PubChem (CID 143718385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).