2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione

C20H23N5O2S2 — CID 131673773

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESCc1ccc(CN2CCC3(Cc4nn(Cc5csc(C)n5)c(=O)c(=O)n4C3)C2)s1
InChIInChI=1S/C20H23N5O2S2/c1-13-3-4-16(29-13)9-23-6-5-20(11-23)7-17-22-25(8-15-10-28-14(2)21-15)19(27)18(26)24(17)12-20/h3-4,10H,5-9,11-12H2,1-2H3
InChIKeyXWSZNWAGTNAJGK-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.04
Rot. Bonds4

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (PubChem CID 131673773) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
PubChem CID131673773
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
SMILESCc1ccc(CN2CCC3(Cc4nn(Cc5csc(C)n5)c(=O)c(=O)n4C3)C2)s1
InChIInChI=1S/C20H23N5O2S2/c1-13-3-4-16(29-13)9-23-6-5-20(11-23)7-17-22-25(8-15-10-28-14(2)21-15)19(27)18(26)24(17)12-20/h3-4,10H,5-9,11-12H2,1-2H3
InChIKeyXWSZNWAGTNAJGK-UHFFFAOYSA-N
XLogP2.04
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione with MolForge

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Related Compounds

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
7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(5-methylthiophen-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131659854
(5S)-7-(furan-3-ylmethyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374162
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
(5R)-2-(3-fluorophenyl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97373990
2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
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
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'-[(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'-[(5-methylthiophen-2-yl)methyl]-2-(thiophen-2-ylmethyl)spiro[6,7-dihydropyrrolo[2,1-c][1,2,4]triazine-8,3'-pyrrolidine]-3,4-dione
CID 131672500
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374212
2-[(4-fluorophenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione
CID 131673759

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione (CID 131673773) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is Cc1ccc(CN2CCC3(Cc4nn(Cc5csc(C)n5)c(=O)c(=O)n4C3)C2)s1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
The InChIKey is XWSZNWAGTNAJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c1-13-3-4-16(29-13)9-23-6-5-20(11-23)7-17-22-25(8-15-10-28-14(2)21-15)19(27)18(26)24(17)12-20/h3-4,10H,5-9,11-12H2,1-2H3.
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione?
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione has a molecular weight of 429.57 g/mol, XLogP of 2.04, 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'-[(5-methylthiophen-2-yl)methyl]spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione is sourced from PubChem (CID 131673773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).