1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane

C24H38N4O2S — CID 170703708

IUPAC1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane
SMILESC.CN.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C22H29N3O2S.CH5N.CH4/c1-15-20(28-14-24-15)17-9-7-16(8-10-17)13-23-21(27)18-6-5-11-25(18)19(26)12-22(2,3)4;1-2;/h7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,27);2H2,1H3;1H4
InChIKeySVMYKJREZVSAEW-UHFFFAOYSA-N
MW446.66 g/mol
LogP4.37
Rot. Bonds5

About 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane

1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane (PubChem CID 170703708) has the molecular formula C24H38N4O2S and a molecular weight of 446.66 g/mol. Its IUPAC name is 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane.

Molecular Properties

Compound Name1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane
PubChem CID170703708
Molecular FormulaC24H38N4O2S
Molecular Weight446.66 g/mol
Exact Mass446.27
IUPAC Name1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane
SMILESC.CN.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)CC(C)(C)C)cc1
InChIInChI=1S/C22H29N3O2S.CH5N.CH4/c1-15-20(28-14-24-15)17-9-7-16(8-10-17)13-23-21(27)18-6-5-11-25(18)19(26)12-22(2,3)4;1-2;/h7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,27);2H2,1H3;1H4
InChIKeySVMYKJREZVSAEW-UHFFFAOYSA-N
XLogP4.37
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.66
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
1-(2-aminoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 177181720
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
1-(2-formamidoacetyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146519093
(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-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]cyclopropyl]pyrrolidine-2-carboxamide;ethane;methanamine
CID 170703730
(2S)-1-(3,3-dimethylbutanoyl)-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 166535505
1-(2,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 176987930
1-[2-[acetyl(methyl)amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142385872
N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 123596554
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
(2S)-1-(2-cyclopentylpropanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146358234

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane?
The IUPAC name of 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane (CID 170703708) is 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane.
What is the SMILES notation for 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane?
The canonical SMILES for 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane is C.CN.Cc1ncsc1-c1ccc(CNC(=O)C2CCCN2C(=O)CC(C)(C)C)cc1.
What is the InChIKey of 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane?
The InChIKey is SVMYKJREZVSAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S.CH5N.CH4/c1-15-20(28-14-24-15)17-9-7-16(8-10-17)13-23-21(27)18-6-5-11-25(18)19(26)12-22(2,3)4;1-2;/h7-10,14,18H,5-6,11-13H2,1-4H3,(H,23,27);2H2,1H3;1H4.
What are the key properties of 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane?
1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane has a molecular weight of 446.66 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;methanamine;methane is sourced from PubChem (CID 170703708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).