2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid

C23H25F3N4O4S — CID 166286640

IUPAC2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)NCCC1CNC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2S.C2HF3O2/c1-21(2)15(8-9-24-21)11-22-18(26)17-12-23-20-25(19(17)27)13-16(28-20)10-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,12-13,15,24H,8-11H2,1-2H3,(H,22,26);(H,6,7)
InChIKeyFSKJKAXRMHBPAQ-UHFFFAOYSA-N
MW510.54 g/mol
LogP3.10
Rot. Bonds5

About 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid

2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166286640) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 g/mol. Its IUPAC name is 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166286640
Molecular FormulaC23H25F3N4O4S
Molecular Weight510.54 g/mol
Exact Mass510.15
IUPAC Name2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)NCCC1CNC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24N4O2S.C2HF3O2/c1-21(2)15(8-9-24-21)11-22-18(26)17-12-23-20-25(19(17)27)13-16(28-20)10-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,12-13,15,24H,8-11H2,1-2H3,(H,22,26);(H,6,7)
InChIKeyFSKJKAXRMHBPAQ-UHFFFAOYSA-N
XLogP3.10
TPSA112.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-benzyl-N-[(2-tert-butyloxan-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86971611
2-benzyl-5-oxo-N-[3-(trifluoromethyl)cyclohexyl]-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86891436
2-benzyl-N-[1-(4-fluorophenoxy)propan-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86890376
N-(3-anilino-3-oxopropyl)-2-benzyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86946499
2-benzyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86891370
2-benzyl-6-[4-(2-oxoimidazolidin-1-yl)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86890347
2-benzyl-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 146153070
2-benzyl-N-[1-(furan-2-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86890165
2-benzyl-N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 86890397
2-benzyl-6-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86891951
2-benzyl-6-[2-(1-methylpyrazol-4-yl)pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86891970
2-benzyl-6-[4-(2-hydroxy-2-methylpropyl)piperazine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 86895841

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 166286640) is 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)NCCC1CNC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FSKJKAXRMHBPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.C2HF3O2/c1-21(2)15(8-9-24-21)11-22-18(26)17-12-23-20-25(19(17)27)13-16(28-20)10-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h3-7,12-13,15,24H,8-11H2,1-2H3,(H,22,26);(H,6,7).
What are the key properties of 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid?
2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 510.54 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-[(2,2-dimethylpyrrolidin-3-yl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166286640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).