[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride

C20H27Cl2FN4O3S — CID 69014570

IUPAC[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Oc1cc(F)ccc1/C=C1/SC(N2CCCCN2)=NC1=O.Cl.Cl
InChIInChI=1S/C20H25FN4O3S.2ClH/c1-12(2)9-15(22)19(27)28-16-11-14(21)6-5-13(16)10-17-18(26)24-20(29-17)25-8-4-3-7-23-25;;/h5-6,10-12,15,23H,3-4,7-9,22H2,1-2H3;2*1H/b17-10+;;/t15-;;/m0../s1
InChIKeyYWJIESLAZPMYGT-NOZBPHARSA-N
MW493.43 g/mol
LogP3.52
Rot. Bonds5

About [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride

[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride (PubChem CID 69014570) has the molecular formula C20H27Cl2FN4O3S and a molecular weight of 493.43 g/mol. Its IUPAC name is [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride.

Molecular Properties

Compound Name[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride
PubChem CID69014570
Molecular FormulaC20H27Cl2FN4O3S
Molecular Weight493.43 g/mol
Exact Mass492.12
IUPAC Name[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)Oc1cc(F)ccc1/C=C1/SC(N2CCCCN2)=NC1=O.Cl.Cl
InChIInChI=1S/C20H25FN4O3S.2ClH/c1-12(2)9-15(22)19(27)28-16-11-14(21)6-5-13(16)10-17-18(26)24-20(29-17)25-8-4-3-7-23-25;;/h5-6,10-12,15,23H,3-4,7-9,22H2,1-2H3;2*1H/b17-10+;;/t15-;;/m0../s1
InChIKeyYWJIESLAZPMYGT-NOZBPHARSA-N
XLogP3.52
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-Fluoro-2-((4-oxo-2-(tetrahydropyridazin-1(2H)-yl)thiazol-5(4H)-ylidene)methyl)phenyl pyrrolidine-1-carboxylate
CID 44188755
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
CID 44186957
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] N-[2-(diethylamino)ethyl]-N-methylcarbamate
CID 44186958
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 44187147
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(diethylamino)propyl]-N-methylcarbamate
CID 44187149
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N-[3-(dimethylamino)propyl]-N-methylcarbamate
CID 44187150
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] N,N-diethylcarbamate
CID 44187322
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-4-fluorophenyl] 4-(diethylamino)piperidine-1-carboxylate
CID 44187323
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] N-[3-(diethylamino)propyl]-N-ethylcarbamate
CID 44187326
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 5-chloro-2,3-dihydropyrrole-1-carboxylate
CID 44187327
[2-[(Z)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] 2,3-dihydropyrrole-1-carboxylate
CID 44187508
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] azetidine-1-carboxylate
CID 44187511

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride?
The IUPAC name of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride (CID 69014570) is [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride.
What is the SMILES notation for [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride?
The canonical SMILES for [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride is CC(C)C[C@H](N)C(=O)Oc1cc(F)ccc1/C=C1/SC(N2CCCCN2)=NC1=O.Cl.Cl.
What is the InChIKey of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride?
The InChIKey is YWJIESLAZPMYGT-NOZBPHARSA-N. The full InChI is InChI=1S/C20H25FN4O3S.2ClH/c1-12(2)9-15(22)19(27)28-16-11-14(21)6-5-13(16)10-17-18(26)24-20(29-17)25-8-4-3-7-23-25;;/h5-6,10-12,15,23H,3-4,7-9,22H2,1-2H3;2*1H/b17-10+;;/t15-;;/m0../s1.
What are the key properties of [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride?
[2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride has a molecular weight of 493.43 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[2-(diazinan-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]-5-fluorophenyl] (2S)-2-amino-4-methylpentanoate;dihydrochloride is sourced from PubChem (CID 69014570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).