[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane

C26H36FN5O2S — CID 142153946

IUPAC[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane
SMILESC.CC.Cc1cc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)O)CC4)cc3)nc2N)ccc1F
InChIInChI=1S/C23H26FN5O2S.C2H6.CH4/c1-14-13-16(3-8-19(14)24)20(31)21-22(25)27-23(32-21)26-17-4-6-18(7-5-17)29-11-9-28(10-12-29)15(2)30;1-2;/h3-8,13,15,30H,9-12,25H2,1-2H3,(H,26,27);1-2H3;1H4
InChIKeyGBVMNINIQFLLLP-UHFFFAOYSA-N
MW501.67 g/mol
LogP5.27
Rot. Bonds6

About [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane

[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane (PubChem CID 142153946) has the molecular formula C26H36FN5O2S and a molecular weight of 501.67 g/mol. Its IUPAC name is [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane.

Molecular Properties

Compound Name[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane
PubChem CID142153946
Molecular FormulaC26H36FN5O2S
Molecular Weight501.67 g/mol
Exact Mass501.26
IUPAC Name[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane
SMILESC.CC.Cc1cc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)O)CC4)cc3)nc2N)ccc1F
InChIInChI=1S/C23H26FN5O2S.C2H6.CH4/c1-14-13-16(3-8-19(14)24)20(31)21-22(25)27-23(32-21)26-17-4-6-18(7-5-17)29-11-9-28(10-12-29)15(2)30;1-2;/h3-8,13,15,30H,9-12,25H2,1-2H3,(H,26,27);1-2H3;1H4
InChIKeyGBVMNINIQFLLLP-UHFFFAOYSA-N
XLogP5.27
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;methane
CID 142153960
[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 10116068
[4-amino-2-[4-(4-hydroxypiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3-amino-4-pyrrolidin-1-ylphenyl)methanone;ethane
CID 142154082
[4-amino-2-(4-piperazin-1-ylanilino)-1,3-thiazol-5-yl]-(3,4,5-trifluorophenyl)methanone
CID 10159965
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
CID 10296815
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane
CID 142154080
1-[4-[4-[[4-amino-5-(1,3-benzodioxole-5-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 10183365
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,5-difluorophenyl)methanone
CID 11641106
[4-amino-2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluorophenyl)methanone
CID 10275076
[4-amino-2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-1,3-thiazol-5-yl]-(3,4-dichlorophenyl)methanone
CID 11691671
1-[4-[4-[[4-amino-5-(2,5-dimethylthiophene-3-carbonyl)-1,3-thiazol-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 18521904
[4-amino-2-[4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(3-fluoro-5-phosphanylphenyl)methanone;propane
CID 142154047

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane?
The IUPAC name of [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane (CID 142153946) is [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane.
What is the SMILES notation for [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane?
The canonical SMILES for [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane is C.CC.Cc1cc(C(=O)c2sc(Nc3ccc(N4CCN(C(C)O)CC4)cc3)nc2N)ccc1F.
What is the InChIKey of [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane?
The InChIKey is GBVMNINIQFLLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S.C2H6.CH4/c1-14-13-16(3-8-19(14)24)20(31)21-22(25)27-23(32-21)26-17-4-6-18(7-5-17)29-11-9-28(10-12-29)15(2)30;1-2;/h3-8,13,15,30H,9-12,25H2,1-2H3,(H,26,27);1-2H3;1H4.
What are the key properties of [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane?
[4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane has a molecular weight of 501.67 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[4-[4-(1-hydroxyethyl)piperazin-1-yl]anilino]-1,3-thiazol-5-yl]-(4-fluoro-3-methylphenyl)methanone;ethane;methane is sourced from PubChem (CID 142153946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).