5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H15F3N4O5S — CID 118743554

IUPAC5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N4O3S.C2HF3O2/c22-15(19-8-12-4-2-6-25-12)16-20-13-9-21(10-14(13)24-16)17(23)11-3-1-5-18-7-11;3-2(4,5)1(6)7/h1-7H,8-10H2,(H,19,22);(H,6,7)
InChIKeyQSHBQLVIBGJRFI-UHFFFAOYSA-N
MW468.41 g/mol
LogP2.85
Rot. Bonds4

About 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743554) has the molecular formula C19H15F3N4O5S and a molecular weight of 468.41 g/mol. Its IUPAC name is 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743554
Molecular FormulaC19H15F3N4O5S
Molecular Weight468.41 g/mol
Exact Mass468.07
IUPAC Name5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14N4O3S.C2HF3O2/c22-15(19-8-12-4-2-6-25-12)16-20-13-9-21(10-14(13)24-16)17(23)11-3-1-5-18-7-11;3-2(4,5)1(6)7/h1-7H,8-10H2,(H,19,22);(H,6,7)
InChIKeyQSHBQLVIBGJRFI-UHFFFAOYSA-N
XLogP2.85
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97525794
2-ethyl-4-methyl-N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-1,3-oxazole-5-carboxamide
CID 74245846
N-benzyl-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118744914
N-[2-(dimethylamino)ethyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746076
5-(pyridine-3-carbonyl)-N-(2-pyrrolidin-1-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746085
5-(pyridine-3-carbonyl)-N-(pyridin-4-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746086
[2-(4-Methyl-1,4-diazepane-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746087
[2-(4-Methylpiperazine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-pyridin-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 118746386
N-[(3-fluorophenyl)methyl]-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155835708
5-(pyridine-3-carbonyl)-N-(2-pyridin-3-ylethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155837590
N-(cyclopropylmethyl)-5-(pyridine-3-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850634
5-(pyridin-3-ylmethyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442821

Frequently Asked Questions

What is the IUPAC name of 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 118743554) is 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccs1)c1nc2c(o1)CN(C(=O)c1cccnc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QSHBQLVIBGJRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S.C2HF3O2/c22-15(19-8-12-4-2-6-25-12)16-20-13-9-21(10-14(13)24-16)17(23)11-3-1-5-18-7-11;3-2(4,5)1(6)7/h1-7H,8-10H2,(H,19,22);(H,6,7).
What are the key properties of 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridine-3-carbonyl)-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).