(4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane

C29H45FN4O2S — CID 142154092

IUPAC(4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane
SMILESC.CC.CC.COc1cccc(C(=O)c2sc(C)nc2N)c1.Cc1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C12H17FN2.C12H12N2O2S.2C2H6.CH4/c1-10-3-4-12(11(13)9-10)15-7-5-14(2)6-8-15;1-7-14-12(13)11(17-7)10(15)8-4-3-5-9(6-8)16-2;2*1-2;/h3-4,9H,5-8H2,1-2H3;3-6H,13H2,1-2H3;2*1-2H3;1H4
InChIKeyKMMBDXIKGJFCAT-UHFFFAOYSA-N
MW532.77 g/mol
LogP6.85
Rot. Bonds4

About (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane

(4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane (PubChem CID 142154092) has the molecular formula C29H45FN4O2S and a molecular weight of 532.77 g/mol. Its IUPAC name is (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane.

Molecular Properties

Compound Name(4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane
PubChem CID142154092
Molecular FormulaC29H45FN4O2S
Molecular Weight532.77 g/mol
Exact Mass532.32
IUPAC Name(4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane
SMILESC.CC.CC.COc1cccc(C(=O)c2sc(C)nc2N)c1.Cc1ccc(N2CCN(C)CC2)c(F)c1
InChIInChI=1S/C12H17FN2.C12H12N2O2S.2C2H6.CH4/c1-10-3-4-12(11(13)9-10)15-7-5-14(2)6-8-15;1-7-14-12(13)11(17-7)10(15)8-4-3-5-9(6-8)16-2;2*1-2;/h3-4,9H,5-8H2,1-2H3;3-6H,13H2,1-2H3;2*1-2H3;1H4
InChIKeyKMMBDXIKGJFCAT-UHFFFAOYSA-N
XLogP6.85
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-amino-2-methyl-1,3-thiazol-5-yl)-(3-fluorophenyl)methanone
CID 142153954
[4-(2,5-dimethylphenyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 113075435
N-[4-amino-2-chloro-5-(4-methylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 50881780
[4-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-1,3-thiazol-5-yl]-(3-methoxyphenyl)methanone
CID 10255353
[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]-1,3-thiazol-5-yl]-(3,5-difluoro-4-methoxyphenyl)methanone;propane
CID 142154080
N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 142032031
[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 110710958
3-methoxy-N-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 71790006
(3S)-1-(2-fluoro-5-methylphenyl)-4-(3-methoxybenzoyl)-3-methylpiperazin-2-one
CID 93321433
2-fluoro-6-[4-(3-methoxybenzoyl)piperazin-1-yl]benzonitrile
CID 36724822
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 42537522

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane?
The IUPAC name of (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane (CID 142154092) is (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane.
What is the SMILES notation for (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane?
The canonical SMILES for (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane is C.CC.CC.COc1cccc(C(=O)c2sc(C)nc2N)c1.Cc1ccc(N2CCN(C)CC2)c(F)c1.
What is the InChIKey of (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane?
The InChIKey is KMMBDXIKGJFCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2.C12H12N2O2S.2C2H6.CH4/c1-10-3-4-12(11(13)9-10)15-7-5-14(2)6-8-15;1-7-14-12(13)11(17-7)10(15)8-4-3-5-9(6-8)16-2;2*1-2;/h3-4,9H,5-8H2,1-2H3;3-6H,13H2,1-2H3;2*1-2H3;1H4.
What are the key properties of (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane?
(4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane has a molecular weight of 532.77 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methyl-1,3-thiazol-5-yl)-(3-methoxyphenyl)methanone;ethane;1-(2-fluoro-4-methylphenyl)-4-methylpiperazine;methane is sourced from PubChem (CID 142154092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).