N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide

C22H27N3O3S — CID 23532324

IUPACN-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1c1nc(C(=O)NCc2ccccc2)cs1
InChIInChI=1S/C22H27N3O3S/c1-4-22(2,3)18(26)21(28)25-12-8-11-17(25)20-24-16(14-29-20)19(27)23-13-15-9-6-5-7-10-15/h5-7,9-10,14,17H,4,8,11-13H2,1-3H3,(H,23,27)
InChIKeyRBKRUIBOOHIYAT-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.74
Rot. Bonds7

About N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide

N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 23532324) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID23532324
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1c1nc(C(=O)NCc2ccccc2)cs1
InChIInChI=1S/C22H27N3O3S/c1-4-22(2,3)18(26)21(28)25-12-8-11-17(25)20-24-16(14-29-20)19(27)23-13-15-9-6-5-7-10-15/h5-7,9-10,14,17H,4,8,11-13H2,1-3H3,(H,23,27)
InChIKeyRBKRUIBOOHIYAT-UHFFFAOYSA-N
XLogP3.74
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-1-[2-[4-(pyridin-3-yloxymethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
CID 23532268
3,3-dimethyl-1-[2-[4-(2-pyridin-3-yloxyethyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]pentane-1,2-dione
CID 23532266
(3-chlorophenyl)methyl 2-[4-[[2-(methylamino)-2-oxoethyl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 137473092
2-[1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 126833568
2-[1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[2-(methylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 137473009
(2S)-2-amino-1-[(2S)-2-(4-benzyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 169067249
2-[1-(3-methyl-4-oxophthalazine-1-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
CID 167924124
methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate
CID 23532314
N-[(4-bromophenyl)methyl]-2-pyrrolidin-2-yl-1,3-thiazole-4-carboxamide
CID 3700307
N-benzyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 9191739
2-benzamido-N-benzyl-1,3-thiazole-4-carboxamide
CID 16914921
N-benzyl-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59208888

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide (CID 23532324) is N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide is CCC(C)(C)C(=O)C(=O)N1CCCC1c1nc(C(=O)NCc2ccccc2)cs1.
What is the InChIKey of N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is RBKRUIBOOHIYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-22(2,3)18(26)21(28)25-12-8-11-17(25)20-24-16(14-29-20)19(27)23-13-15-9-6-5-7-10-15/h5-7,9-10,14,17H,4,8,11-13H2,1-3H3,(H,23,27).
What are the key properties of N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide?
N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 413.54 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 23532324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).