4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine

C30H36F2N6O2S2 — CID 159881470

IUPAC4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine
SMILESCCOC(C)=O.Cc1nc(CCc2ccc(CN)cc2F)cs1.Cc1nc(CCc2ccc(CN=[N+]=[N-])cc2F)cs1
InChIInChI=1S/C13H13FN4S.C13H15FN2S.C4H8O2/c1-9-17-12(8-19-9)5-4-11-3-2-10(6-13(11)14)7-16-18-15;1-9-16-12(8-17-9)5-4-11-3-2-10(7-15)6-13(11)14;1-3-6-4(2)5/h2-3,6,8H,4-5,7H2,1H3;2-3,6,8H,4-5,7,15H2,1H3;3H2,1-2H3
InChIKeyNTOQIXQJVCBKRM-UHFFFAOYSA-N
MW614.79 g/mol
LogP7.59
Rot. Bonds10

About 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine

4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine (PubChem CID 159881470) has the molecular formula C30H36F2N6O2S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine.

Molecular Properties

Compound Name4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine
PubChem CID159881470
Molecular FormulaC30H36F2N6O2S2
Molecular Weight614.79 g/mol
Exact Mass614.23
IUPAC Name4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine
SMILESCCOC(C)=O.Cc1nc(CCc2ccc(CN)cc2F)cs1.Cc1nc(CCc2ccc(CN=[N+]=[N-])cc2F)cs1
InChIInChI=1S/C13H13FN4S.C13H15FN2S.C4H8O2/c1-9-17-12(8-19-9)5-4-11-3-2-10(6-13(11)14)7-16-18-15;1-9-16-12(8-17-9)5-4-11-3-2-10(7-15)6-13(11)14;1-3-6-4(2)5/h2-3,6,8H,4-5,7H2,1H3;2-3,6,8H,4-5,7,15H2,1H3;3H2,1-2H3
InChIKeyNTOQIXQJVCBKRM-UHFFFAOYSA-N
XLogP7.59
TPSA126.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methyl 2-aminoacetate;hydrochloride
CID 161422246
3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzoic acid
CID 58112056
[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine
CID 58112094
[3-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 107686349
1-N-tert-butyl-1-N'-[[2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methoxy]ethene-1,1-diamine
CID 143840659
[3-ethoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 60880178
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 78882590
4-[2-[5-(3-azidopropyl)thiophen-3-yl]ethyl]-2-methyl-1,3-thiazole
CID 58112157
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933729
4-amino-1-(2-methyl-1,3-thiazol-4-yl)butan-2-one
CID 116550795
1-(2-fluoro-4-methylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 114979454
(4-methylphenyl)methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328053

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine?
The IUPAC name of 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine (CID 159881470) is 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine.
What is the SMILES notation for 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine?
The canonical SMILES for 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine is CCOC(C)=O.Cc1nc(CCc2ccc(CN)cc2F)cs1.Cc1nc(CCc2ccc(CN=[N+]=[N-])cc2F)cs1.
What is the InChIKey of 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine?
The InChIKey is NTOQIXQJVCBKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4S.C13H15FN2S.C4H8O2/c1-9-17-12(8-19-9)5-4-11-3-2-10(6-13(11)14)7-16-18-15;1-9-16-12(8-17-9)5-4-11-3-2-10(7-15)6-13(11)14;1-3-6-4(2)5/h2-3,6,8H,4-5,7H2,1H3;2-3,6,8H,4-5,7,15H2,1H3;3H2,1-2H3.
What are the key properties of 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine?
4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine has a molecular weight of 614.79 g/mol, XLogP of 7.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(azidomethyl)-2-fluorophenyl]ethyl]-2-methyl-1,3-thiazole;ethyl acetate;[3-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]phenyl]methanamine is sourced from PubChem (CID 159881470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).