N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C17H18F3N3O3S — CID 25162001

IUPACN,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H18F3N3O3S/c1-17-6-5-13(25)23(17)11(8-27-17)16(26)22(2)7-12(24)21-10-4-3-9(18)14(19)15(10)20/h3-4,11H,5-8H2,1-2H3,(H,21,24)
InChIKeyHCLZYRPSBXRMPU-UHFFFAOYSA-N
MW401.41 g/mol
LogP1.95
Rot. Bonds4

About N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 25162001) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID25162001
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC NameN,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C17H18F3N3O3S/c1-17-6-5-13(25)23(17)11(8-27-17)16(26)22(2)7-12(24)21-10-4-3-9(18)14(19)15(10)20/h3-4,11H,5-8H2,1-2H3,(H,21,24)
InChIKeyHCLZYRPSBXRMPU-UHFFFAOYSA-N
XLogP1.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823177
N-(2,5-difluorophenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 42909172
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]cyclopentanecarboxamide
CID 2534365
(3S,7aS)-N-(furan-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 93235476
(3R,7aR)-N-(furan-2-ylmethyl)-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 93235473
N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 78810496
N-[(3,4-dimethoxyphenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 25163108
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7822411
methyl N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]carbamate
CID 47129086
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4875130
(3S,7aR)-N-cyclopropyl-N-(4-ethylcyclohexyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95603093
2-[methyl-[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 9197672

Frequently Asked Questions

What is the IUPAC name of N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 25162001) is N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is HCLZYRPSBXRMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3S/c1-17-6-5-13(25)23(17)11(8-27-17)16(26)22(2)7-12(24)21-10-4-3-9(18)14(19)15(10)20/h3-4,11H,5-8H2,1-2H3,(H,21,24).
What are the key properties of N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 401.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,7a-dimethyl-5-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 25162001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).