(3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid

C20H23N3O5S — CID 171322080

IUPAC(3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
SMILESCOc1ccccc1-c1ncc(CN2C(=O)[C@H]3CCCN3C(=O)[C@@H]2C)s1.O=CO
InChIInChI=1S/C19H21N3O3S.CH2O2/c1-12-18(23)21-9-5-7-15(21)19(24)22(12)11-13-10-20-17(26-13)14-6-3-4-8-16(14)25-2;2-1-3/h3-4,6,8,10,12,15H,5,7,9,11H2,1-2H3;1H,(H,2,3)/t12-,15+;/m0./s1
InChIKeyDEIGOKWZSRHMLZ-SBKWZQTDSA-N
MW417.49 g/mol
LogP2.24
Rot. Bonds4

About (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid

(3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid (PubChem CID 171322080) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid.

Molecular Properties

Compound Name(3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
PubChem CID171322080
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
SMILESCOc1ccccc1-c1ncc(CN2C(=O)[C@H]3CCCN3C(=O)[C@@H]2C)s1.O=CO
InChIInChI=1S/C19H21N3O3S.CH2O2/c1-12-18(23)21-9-5-7-15(21)19(24)22(12)11-13-10-20-17(26-13)14-6-3-4-8-16(14)25-2;2-1-3/h3-4,6,8,10,12,15H,5,7,9,11H2,1-2H3;1H,(H,2,3)/t12-,15+;/m0./s1
InChIKeyDEIGOKWZSRHMLZ-SBKWZQTDSA-N
XLogP2.24
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid with MolForge

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Related Compounds

2-(2-methoxyphenyl)-5-[[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methyl]-1,3-thiazole
CID 95724370
(3S,8aR)-2-(1,3-benzothiazol-2-ylmethyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
CID 166599107
(3S,8aR)-2-[3-(2-methoxyphenoxy)propyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165418413
(3R,4R)-4-hydroxy-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 157011246
3-[(3S)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]piperidin-3-yl]propanamide
CID 95708835
(3S,8aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165426750
5-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-2-(2-methoxyphenyl)-1,3-thiazole
CID 135119860
(3S,8aS)-3-methyl-2-[(E)-3-phenylprop-2-enyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid
CID 166598539
3-methyl-2-(1,2-oxazol-5-ylmethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 106422203
9-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77096294
2-[(2-methoxy-4-pyridinyl)methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924887
5-(dimethylamino)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]pyridazin-3-one
CID 72857210

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
The IUPAC name of (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid (CID 171322080) is (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid.
What is the SMILES notation for (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
The canonical SMILES for (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid is COc1ccccc1-c1ncc(CN2C(=O)[C@H]3CCCN3C(=O)[C@@H]2C)s1.O=CO.
What is the InChIKey of (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
The InChIKey is DEIGOKWZSRHMLZ-SBKWZQTDSA-N. The full InChI is InChI=1S/C19H21N3O3S.CH2O2/c1-12-18(23)21-9-5-7-15(21)19(24)22(12)11-13-10-20-17(26-13)14-6-3-4-8-16(14)25-2;2-1-3/h3-4,6,8,10,12,15H,5,7,9,11H2,1-2H3;1H,(H,2,3)/t12-,15+;/m0./s1.
What are the key properties of (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid?
(3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid has a molecular weight of 417.49 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-2-[[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl]-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione;formic acid is sourced from PubChem (CID 171322080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).