2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

C21H30N4O3S — CID 171072768

IUPAC2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
SMILESCC(C)C(N)C(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)cc1
InChIInChI=1S/C12H12N2OS.C9H18N2O2/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-6(2)8(10)9(13)11-4-3-7(12)5-11/h2-5,7-8H,6H2,1H3,(H,13,15);6-8,12H,3-5,10H2,1-2H3
InChIKeyRGYFSWWSJYHMSY-UHFFFAOYSA-N
MW418.56 g/mol
LogP1.93
Rot. Bonds6

About 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide

2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide (PubChem CID 171072768) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.

Molecular Properties

Compound Name2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
PubChem CID171072768
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
SMILESCC(C)C(N)C(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)cc1
InChIInChI=1S/C12H12N2OS.C9H18N2O2/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-6(2)8(10)9(13)11-4-3-7(12)5-11/h2-5,7-8H,6H2,1H3,(H,13,15);6-8,12H,3-5,10H2,1-2H3
InChIKeyRGYFSWWSJYHMSY-UHFFFAOYSA-N
XLogP1.93
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 170568688
2-cyclopropyl-2-(methylamino)-1-(2-methylpyrrolidin-1-yl)ethanone;ethane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 156754353
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
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
2-amino-3,3-dimethyl-1-(2-methylpyrrolidin-1-yl)butan-1-one;ethane;N-[[4-(4-hydroxy-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 156899132
2-amino-1-[4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 165027112
1-formyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142596813
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?
The IUPAC name of 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) is 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide.
What is the SMILES notation for 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?
The canonical SMILES for 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is CC(C)C(N)C(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)cc1.
What is the InChIKey of 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?
The InChIKey is RGYFSWWSJYHMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS.C9H18N2O2/c1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-6(2)8(10)9(13)11-4-3-7(12)5-11/h2-5,7-8H,6H2,1H3,(H,13,15);6-8,12H,3-5,10H2,1-2H3.
What are the key properties of 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide?
2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide has a molecular weight of 418.56 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide is sourced from PubChem (CID 171072768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).