2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

C21H23F3N6O4S2 — CID 155863937

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4nccs4)CC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O2S2.C2HF3O2/c1-13-21-14(11-29-13)9-25-18(27)17(26)24-12-19(8-15(24)22-25)2-5-23(6-3-19)10-16-20-4-7-28-16;3-2(4,5)1(6)7/h4,7,11H,2-3,5-6,8-10,12H2,1H3;(H,6,7)
InChIKeyBORPOQYOMHWQES-UHFFFAOYSA-N
MW544.58 g/mol
LogP2.15
Rot. Bonds4

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 155863937) has the molecular formula C21H23F3N6O4S2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
PubChem CID155863937
Molecular FormulaC21H23F3N6O4S2
Molecular Weight544.58 g/mol
Exact Mass544.12
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4nccs4)CC2)C3)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N6O2S2.C2HF3O2/c1-13-21-14(11-29-13)9-25-18(27)17(26)24-12-19(8-15(24)22-25)2-5-23(6-3-19)10-16-20-4-7-28-16;3-2(4,5)1(6)7/h4,7,11H,2-3,5-6,8-10,12H2,1H3;(H,6,7)
InChIKeyBORPOQYOMHWQES-UHFFFAOYSA-N
XLogP2.15
TPSA123.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid (CID 155863937) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is Cc1nc(Cn2nc3n(c(=O)c2=O)CC2(CCN(Cc4nccs4)CC2)C3)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is BORPOQYOMHWQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S2.C2HF3O2/c1-13-21-14(11-29-13)9-25-18(27)17(26)24-12-19(8-15(24)22-25)2-5-23(6-3-19)10-16-20-4-7-28-16;3-2(4,5)1(6)7/h4,7,11H,2-3,5-6,8-10,12H2,1H3;(H,6,7).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 544.58 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).