5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene

C31H52N2OS — CID 176925675

IUPAC5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene
SMILESC=C.C=C.CC.CC1CCN(C(=O)CC(C)(C)C)C1.CCCCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C14H17NS.C11H21NO.C2H6.2C2H4/c1-3-4-5-12-6-8-13(9-7-12)14-11(2)15-10-16-14;1-9-5-6-12(8-9)10(13)7-11(2,3)4;3*1-2/h6-10H,3-5H2,1-2H3;9H,5-8H2,1-4H3;1-2H3;2*1-2H2
InChIKeySCTGHCLAXZELMB-UHFFFAOYSA-N
MW500.84 g/mol
LogP9.38
Rot. Bonds5

About 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene

5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene (PubChem CID 176925675) has the molecular formula C31H52N2OS and a molecular weight of 500.84 g/mol. Its IUPAC name is 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene.

Molecular Properties

Compound Name5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene
PubChem CID176925675
Molecular FormulaC31H52N2OS
Molecular Weight500.84 g/mol
Exact Mass500.38
IUPAC Name5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene
SMILESC=C.C=C.CC.CC1CCN(C(=O)CC(C)(C)C)C1.CCCCc1ccc(-c2scnc2C)cc1
InChIInChI=1S/C14H17NS.C11H21NO.C2H6.2C2H4/c1-3-4-5-12-6-8-13(9-7-12)14-11(2)15-10-16-14;1-9-5-6-12(8-9)10(13)7-11(2,3)4;3*1-2/h6-10H,3-5H2,1-2H3;9H,5-8H2,1-4H3;1-2H3;2*1-2H2
InChIKeySCTGHCLAXZELMB-UHFFFAOYSA-N
XLogP9.38
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.84
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
(2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145442735
1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane
CID 170703708
1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 170568688
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
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-tert-butylhexanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170133217
1-[(3R)-3-methylcyclopentyl]-3-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]but-3-en-1-one
CID 174007762
(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;propan-2-amine;yttrium
CID 170703865
(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
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine
CID 170703730

Frequently Asked Questions

What is the IUPAC name of 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene?
The IUPAC name of 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene (CID 176925675) is 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene.
What is the SMILES notation for 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene?
The canonical SMILES for 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene is C=C.C=C.CC.CC1CCN(C(=O)CC(C)(C)C)C1.CCCCc1ccc(-c2scnc2C)cc1.
What is the InChIKey of 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene?
The InChIKey is SCTGHCLAXZELMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NS.C11H21NO.C2H6.2C2H4/c1-3-4-5-12-6-8-13(9-7-12)14-11(2)15-10-16-14;1-9-5-6-12(8-9)10(13)7-11(2,3)4;3*1-2/h6-10H,3-5H2,1-2H3;9H,5-8H2,1-4H3;1-2H3;2*1-2H2.
What are the key properties of 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene?
5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene has a molecular weight of 500.84 g/mol, XLogP of 9.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene is sourced from PubChem (CID 176925675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).