(Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane

C33H53N3O3S — CID 178063250

IUPAC(Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane
SMILESCCC.CCCC(C)/C=C(/CC(=O)N1CCC(C)C1)OC.Cc1ncsc1-c1ccc(C(NC=O)C(C)C)cc1
InChIInChI=1S/C15H18N2OS.C15H27NO2.C3H8/c1-10(2)14(16-8-18)12-4-6-13(7-5-12)15-11(3)17-9-19-15;1-5-6-12(2)9-14(18-4)10-15(17)16-8-7-13(3)11-16;1-3-2/h4-10,14H,1-3H3,(H,16,18);9,12-13H,5-8,10-11H2,1-4H3;3H2,1-2H3/b;14-9-;
InChIKeyYLPALVJUWFHOKE-XQKBYGRFSA-N
MW571.87 g/mol
LogP8.19
Rot. Bonds11

About (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane

(Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane (PubChem CID 178063250) has the molecular formula C33H53N3O3S and a molecular weight of 571.87 g/mol. Its IUPAC name is (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane.

Molecular Properties

Compound Name(Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane
PubChem CID178063250
Molecular FormulaC33H53N3O3S
Molecular Weight571.87 g/mol
Exact Mass571.38
IUPAC Name(Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane
SMILESCCC.CCCC(C)/C=C(/CC(=O)N1CCC(C)C1)OC.Cc1ncsc1-c1ccc(C(NC=O)C(C)C)cc1
InChIInChI=1S/C15H18N2OS.C15H27NO2.C3H8/c1-10(2)14(16-8-18)12-4-6-13(7-5-12)15-11(3)17-9-19-15;1-5-6-12(2)9-14(18-4)10-15(17)16-8-7-13(3)11-16;1-3-2/h4-10,14H,1-3H3,(H,16,18);9,12-13H,5-8,10-11H2,1-4H3;3H2,1-2H3/b;14-9-;
InChIKeyYLPALVJUWFHOKE-XQKBYGRFSA-N
XLogP8.19
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.87
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid
CID 178099760
ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 154679019
5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene
CID 176925675
ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 166540468
1,2-dimethylpyrrolidine;2-(ethylamino)-3,3-dimethylbutanal;methanol;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
CID 162747695
methyl 2-formamido-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoate
CID 175819788
2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 171072768
ethane;3-methyl-1-(2-methylpyrrolidin-1-yl)-2-(1,2-oxazol-5-yl)butan-1-one;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide
CID 155584746
butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 155706714
1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane
CID 176683442
methyl (2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]acetate
CID 168909958
(3S)-N-methyl-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanamide
CID 154979709

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane?
The IUPAC name of (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane (CID 178063250) is (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane.
What is the SMILES notation for (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane?
The canonical SMILES for (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane is CCC.CCCC(C)/C=C(/CC(=O)N1CCC(C)C1)OC.Cc1ncsc1-c1ccc(C(NC=O)C(C)C)cc1.
What is the InChIKey of (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane?
The InChIKey is YLPALVJUWFHOKE-XQKBYGRFSA-N. The full InChI is InChI=1S/C15H18N2OS.C15H27NO2.C3H8/c1-10(2)14(16-8-18)12-4-6-13(7-5-12)15-11(3)17-9-19-15;1-5-6-12(2)9-14(18-4)10-15(17)16-8-7-13(3)11-16;1-3-2/h4-10,14H,1-3H3,(H,16,18);9,12-13H,5-8,10-11H2,1-4H3;3H2,1-2H3/b;14-9-;.
What are the key properties of (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane?
(Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane has a molecular weight of 571.87 g/mol, XLogP of 8.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methoxy-5-methyl-1-(3-methylpyrrolidin-1-yl)oct-3-en-1-one;N-[2-methyl-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propyl]formamide;propane is sourced from PubChem (CID 178063250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).