2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione

C20H22N6O2S — CID 131669953

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3cccnc3)C2)cs1
InChIInChI=1S/C20H22N6O2S/c1-14-22-16(12-29-14)11-26-18(28)17(27)25-8-5-20(19(25)23-26)4-7-24(13-20)10-15-3-2-6-21-9-15/h2-3,6,9,12H,4-5,7-8,10-11,13H2,1H3
InChIKeyDHTBHYCCHHGEFC-UHFFFAOYSA-N
MW410.50 g/mol
LogP1.16
Rot. Bonds4

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

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (PubChem CID 131669953) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
PubChem CID131669953
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
SMILESCc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3cccnc3)C2)cs1
InChIInChI=1S/C20H22N6O2S/c1-14-22-16(12-29-14)11-26-18(28)17(27)25-8-5-20(19(25)23-26)4-7-24(13-20)10-15-3-2-6-21-9-15/h2-3,6,9,12H,4-5,7-8,10-11,13H2,1H3
InChIKeyDHTBHYCCHHGEFC-UHFFFAOYSA-N
XLogP1.16
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1'-[(3-methylphenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131672490
1'-[(4-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669950
1'-[(2-fluorophenyl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669958
1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669945
1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669964
2-methyl-4-[[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole
CID 97369906
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(1,3-thiazol-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 155847608
1'-(pyridin-3-ylmethyl)-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155830655
1'-(pyridin-3-ylmethyl)-2-(pyridin-4-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 171693231
1'-[(3,5-dimethylphenyl)methyl]-2-(pyridin-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131669940
2-[(5-methylpyrazin-2-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,4'-piperidine]-3,4-dione;2,2,2-trifluoroacetic acid
CID 171693226
1'-[(1-methylpyrazol-4-yl)methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131673771

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione (CID 131669953) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is Cc1nc(Cn2nc3n(c(=O)c2=O)CCC32CCN(Cc3cccnc3)C2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
The InChIKey is DHTBHYCCHHGEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-14-22-16(12-29-14)11-26-18(28)17(27)25-8-5-20(19(25)23-26)4-7-24(13-20)10-15-3-2-6-21-9-15/h2-3,6,9,12H,4-5,7-8,10-11,13H2,1H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione has a molecular weight of 410.50 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-(pyridin-3-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131669953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).