ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine

C28H44N4S — CID 176555378

IUPACethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine
SMILESC=C(NC(C)c1ccc(-c2scnc2C)cc1)C1CCCN1C(=C)C(NC)C(C)(C)C.CC
InChIInChI=1S/C26H38N4S.C2H6/c1-17(21-11-13-22(14-12-21)24-19(3)28-16-31-24)29-18(2)23-10-9-15-30(23)20(4)25(27-8)26(5,6)7;1-2/h11-14,16-17,23,25,27,29H,2,4,9-10,15H2,1,3,5-8H3;1-2H3
InChIKeyMHLNDCWVQMYSET-UHFFFAOYSA-N
MW468.76 g/mol
LogP6.92
Rot. Bonds8

About ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine

ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine (PubChem CID 176555378) has the molecular formula C28H44N4S and a molecular weight of 468.76 g/mol. Its IUPAC name is ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine.

Molecular Properties

Compound Nameethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine
PubChem CID176555378
Molecular FormulaC28H44N4S
Molecular Weight468.76 g/mol
Exact Mass468.33
IUPAC Nameethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine
SMILESC=C(NC(C)c1ccc(-c2scnc2C)cc1)C1CCCN1C(=C)C(NC)C(C)(C)C.CC
InChIInChI=1S/C26H38N4S.C2H6/c1-17(21-11-13-22(14-12-21)24-19(3)28-16-31-24)29-18(2)23-10-9-15-30(23)20(4)25(27-8)26(5,6)7;1-2/h11-14,16-17,23,25,27,29H,2,4,9-10,15H2,1,3,5-8H3;1-2H3
InChIKeyMHLNDCWVQMYSET-UHFFFAOYSA-N
XLogP6.92
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine with MolForge

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Related Compounds

(2S)-1-[2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 167039374
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166996489
(2S)-1-[(2S)-3,3-dimethyl-2-[[2-(4-nitrosopiperidin-1-yl)acetyl]amino]butanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 170244647
1-[3,3-dimethyl-2-(methylamino)butanoyl]-N-[1-[2-methyl-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 171103613
tert-butyl N-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate;ethane
CID 170976157
(4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1R)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 168750480
1-[2-(6-formamidohexanoylamino)-3,3-dimethylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166823471
ethane;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;N,2,2-trimethylpropan-1-amine
CID 142464684
N-[4,4-dimethyl-2-[2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-yl]non-8-en-1-amine
CID 166807881
2,2-dimethylpropan-1-amine;1-formyl-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 142464569
(2S)-1-[2-[(6-bromo-1-benzofuran-2-carbonyl)amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166735631

Frequently Asked Questions

What is the IUPAC name of ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine?
The IUPAC name of ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine (CID 176555378) is ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine.
What is the SMILES notation for ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine?
The canonical SMILES for ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine is C=C(NC(C)c1ccc(-c2scnc2C)cc1)C1CCCN1C(=C)C(NC)C(C)(C)C.CC.
What is the InChIKey of ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine?
The InChIKey is MHLNDCWVQMYSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4S.C2H6/c1-17(21-11-13-22(14-12-21)24-19(3)28-16-31-24)29-18(2)23-10-9-15-30(23)20(4)25(27-8)26(5,6)7;1-2/h11-14,16-17,23,25,27,29H,2,4,9-10,15H2,1,3,5-8H3;1-2H3.
What are the key properties of ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine?
ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine has a molecular weight of 468.76 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N,4,4-trimethyl-2-[2-[1-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylamino]ethenyl]pyrrolidin-1-yl]pent-1-en-3-amine is sourced from PubChem (CID 176555378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).