(4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione

C18H19ClN4O4S — CID 176672462

IUPAC(4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
SMILESO=C1C[C@H]2CCCN2C(=O)N1Cc1nc(C[C@@](O)(S)c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H19ClN4O4S/c19-12-5-3-11(4-6-12)18(26,28)9-14-20-15(27-21-14)10-23-16(24)8-13-2-1-7-22(13)17(23)25/h3-6,13,26,28H,1-2,7-10H2/t13-,18-/m1/s1
InChIKeyXGOUUDPVALXMKY-FZKQIMNGSA-N
MW422.89 g/mol
LogP2.36
Rot. Bonds5

About (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione

(4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione (PubChem CID 176672462) has the molecular formula C18H19ClN4O4S and a molecular weight of 422.89 g/mol. Its IUPAC name is (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione.

Molecular Properties

Compound Name(4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
PubChem CID176672462
Molecular FormulaC18H19ClN4O4S
Molecular Weight422.89 g/mol
Exact Mass422.08
IUPAC Name(4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
SMILESO=C1C[C@H]2CCCN2C(=O)N1Cc1nc(C[C@@](O)(S)c2ccc(Cl)cc2)no1
InChIInChI=1S/C18H19ClN4O4S/c19-12-5-3-11(4-6-12)18(26,28)9-14-20-15(27-21-14)10-23-16(24)8-13-2-1-7-22(13)17(23)25/h3-6,13,26,28H,1-2,7-10H2/t13-,18-/m1/s1
InChIKeyXGOUUDPVALXMKY-FZKQIMNGSA-N
XLogP2.36
TPSA99.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 127712347
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
CID 53101092
1-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(4-chlorophenyl)sulfanylpropyl]piperidine-3-carboxamide
CID 43932268
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 46529339
2-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazine-1,3-dione
CID 176672540
1-cyclopropyl-3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]imidazolidine-2,4-dione
CID 87022799
2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]ethanamine
CID 120728336
3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 35101653
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 43933379
(4-tert-butylphenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3983065
2-[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-4-yl]ethanol
CID 146139737
4-[[3-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-1,2,4-triazin-5-one
CID 176872222

Frequently Asked Questions

What is the IUPAC name of (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The IUPAC name of (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione (CID 176672462) is (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione.
What is the SMILES notation for (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The canonical SMILES for (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione is O=C1C[C@H]2CCCN2C(=O)N1Cc1nc(C[C@@](O)(S)c2ccc(Cl)cc2)no1.
What is the InChIKey of (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
The InChIKey is XGOUUDPVALXMKY-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H19ClN4O4S/c19-12-5-3-11(4-6-12)18(26,28)9-14-20-15(27-21-14)10-23-16(24)8-13-2-1-7-22(13)17(23)25/h3-6,13,26,28H,1-2,7-10H2/t13-,18-/m1/s1.
What are the key properties of (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione?
(4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione has a molecular weight of 422.89 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-2-[[3-[(2R)-2-(4-chlorophenyl)-2-hydroxy-2-sulfanylethyl]-1,2,4-oxadiazol-5-yl]methyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione is sourced from PubChem (CID 176672462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).