3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate

C54H75N11O4S4 — CID 161220012

IUPAC3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate
SMILESCC.CC(=O)c1nc(C)c(C)s1.CCOC(C)=O.Cc1cc(C)cc(N=C(N)N)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C)s3)n2)c1.Cc1nc(C(=O)C=CN(C)C)sc1C.Cc1ncsc1C
InChIInChI=1S/C17H18N4S.C10H14N2OS.C9H13N3.C7H9NOS.C5H7NS.C4H8O2.C2H6/c1-10-7-11(2)9-14(8-10)20-17-18-6-5-15(21-17)16-19-12(3)13(4)22-16;1-7-8(2)14-10(11-7)9(13)5-6-12(3)4;1-6-3-7(2)5-8(4-6)12-9(10)11;1-4-6(3)10-7(8-4)5(2)9;1-4-5(2)7-3-6-4;1-3-6-4(2)5;1-2/h5-9H,1-4H3,(H,18,20,21);5-6H,1-4H3;3-5H,1-2H3,(H4,10,11,12);1-3H3;3H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyUXJNFECRJHBFHK-UHFFFAOYSA-N
MW1070.53 g/mol
LogP13.12
Rot. Bonds9

About 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate

3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate (PubChem CID 161220012) has the molecular formula C54H75N11O4S4 and a molecular weight of 1070.53 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate
PubChem CID161220012
Molecular FormulaC54H75N11O4S4
Molecular Weight1070.53 g/mol
Exact Mass1069.49
IUPAC Name3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate
SMILESCC.CC(=O)c1nc(C)c(C)s1.CCOC(C)=O.Cc1cc(C)cc(N=C(N)N)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C)s3)n2)c1.Cc1nc(C(=O)C=CN(C)C)sc1C.Cc1ncsc1C
InChIInChI=1S/C17H18N4S.C10H14N2OS.C9H13N3.C7H9NOS.C5H7NS.C4H8O2.C2H6/c1-10-7-11(2)9-14(8-10)20-17-18-6-5-15(21-17)16-19-12(3)13(4)22-16;1-7-8(2)14-10(11-7)9(13)5-6-12(3)4;1-6-3-7(2)5-8(4-6)12-9(10)11;1-4-6(3)10-7(8-4)5(2)9;1-4-5(2)7-3-6-4;1-3-6-4(2)5;1-2/h5-9H,1-4H3,(H,18,20,21);5-6H,1-4H3;3-5H,1-2H3,(H4,10,11,12);1-3H3;3H,1-2H3;3H2,1-2H3;1-2H3
InChIKeyUXJNFECRJHBFHK-UHFFFAOYSA-N
XLogP13.12
TPSA217.45 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.53
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate with MolForge

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Related Compounds

4-[2-(bromomethyl)-1,3-thiazol-4-yl]-N-(3,5-dimethylphenyl)pyrimidin-2-amine;tert-butyl 2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetate;N-(3,5-dimethylphenyl)-4-[2-(methoxymethyl)-1,3-thiazol-4-yl]pyrimidin-2-amine
CID 158021679
1,3-benzothiazole;1-(1,3-benzothiazol-2-yl)-3-(dimethylamino)prop-2-en-1-one;4-(1,3-benzothiazol-2-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine;1-(1,3-benzothiazol-2-yl)ethanone;2-(3,5-dimethylphenyl)guanidine;ethane;N-methoxy-N-methylacetamide
CID 158076688
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-(3,5-dimethylphenyl)-1-[(E)-3-[4-(hydroxymethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]prop-2-enylidene]guanidine;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
CID 158455379
bis(tert-butyl N-(3,5-dimethylphenyl)-N-[4-(1,3-thiazol-4-yl)pyrimidin-2-yl]carbamate);1-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanone;N-(3,5-dimethylphenyl)-4-(1,3-thiazol-4-yl)pyrimidin-2-amine;ethane;N-methoxy-N-methylacetamide
CID 158998846
N-(3,5-dimethylphenyl)-4-[5-[(4-ethylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;4-(5-methyl-1,3-thiazol-2-yl)-N-phenylpyrimidin-2-amine
CID 159327009
2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazol-4-yl]methanol;N-(3,5-dimethylphenyl)-4-[5-methylsulfanyl-4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine;ethyl 2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
CID 159811842
3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-phenylpyrimidin-2-amine;ethane;ethyl acetate;2-phenylguanidine
CID 160223431
tert-butyl 2-[[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]methylamino]acetate;2-[2-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]acetonitrile;N-(3,5-dimethylphenyl)-4-[4-(methoxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 160241890
2-[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]acetic acid;2-[[4-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1,3-thiazol-2-yl]methylamino]acetic acid;N-(3,5-dimethylphenyl)-4-(2,5-dimethyl-1,3-thiazol-4-yl)pyrimidin-2-amine;N-(3,5-dimethylphenyl)-4-(2-piperidin-1-yl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 160356776

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate?
The IUPAC name of 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate (CID 161220012) is 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate.
What is the SMILES notation for 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate?
The canonical SMILES for 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate is CC.CC(=O)c1nc(C)c(C)s1.CCOC(C)=O.Cc1cc(C)cc(N=C(N)N)c1.Cc1cc(C)cc(Nc2nccc(-c3nc(C)c(C)s3)n2)c1.Cc1nc(C(=O)C=CN(C)C)sc1C.Cc1ncsc1C.
What is the InChIKey of 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate?
The InChIKey is UXJNFECRJHBFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S.C10H14N2OS.C9H13N3.C7H9NOS.C5H7NS.C4H8O2.C2H6/c1-10-7-11(2)9-14(8-10)20-17-18-6-5-15(21-17)16-19-12(3)13(4)22-16;1-7-8(2)14-10(11-7)9(13)5-6-12(3)4;1-6-3-7(2)5-8(4-6)12-9(10)11;1-4-6(3)10-7(8-4)5(2)9;1-4-5(2)7-3-6-4;1-3-6-4(2)5;1-2/h5-9H,1-4H3,(H,18,20,21);5-6H,1-4H3;3-5H,1-2H3,(H4,10,11,12);1-3H3;3H,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate?
3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate has a molecular weight of 1070.53 g/mol, XLogP of 13.12, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-en-1-one;N-(3,5-dimethylphenyl)-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine;2-(3,5-dimethylphenyl)guanidine;4,5-dimethyl-1,3-thiazole;1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone;ethane;ethyl acetate is sourced from PubChem (CID 161220012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).