[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone

C18H21N3O2S — CID 120659131

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCCOc1ccc(-c2nc(C(=O)N3C[C@H]4CNC[C@H]4C3)cs2)cc1
InChIInChI=1S/C18H21N3O2S/c1-2-23-15-5-3-12(4-6-15)17-20-16(11-24-17)18(22)21-9-13-7-19-8-14(13)10-21/h3-6,11,13-14,19H,2,7-10H2,1H3/t13-,14+
InChIKeyXAVLELRINOLJKE-OKILXGFUSA-N
MW343.45 g/mol
LogP2.50
Rot. Bonds4

About [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 120659131) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID120659131
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCCOc1ccc(-c2nc(C(=O)N3C[C@H]4CNC[C@H]4C3)cs2)cc1
InChIInChI=1S/C18H21N3O2S/c1-2-23-15-5-3-12(4-6-15)17-20-16(11-24-17)18(22)21-9-13-7-19-8-14(13)10-21/h3-6,11,13-14,19H,2,7-10H2,1H3/t13-,14+
InChIKeyXAVLELRINOLJKE-OKILXGFUSA-N
XLogP2.50
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
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1-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
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1-[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55615545
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394984
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
2-(4-ethoxyphenyl)-N-piperidin-3-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119424460
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119661713
[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55618001
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[4-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone
CID 75463650
2-(4-ethoxyphenyl)-N-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 119385999
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120656890

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone (CID 120659131) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone is CCOc1ccc(-c2nc(C(=O)N3C[C@H]4CNC[C@H]4C3)cs2)cc1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is XAVLELRINOLJKE-OKILXGFUSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-2-23-15-5-3-12(4-6-15)17-20-16(11-24-17)18(22)21-9-13-7-19-8-14(13)10-21/h3-6,11,13-14,19H,2,7-10H2,1H3/t13-,14+.
What are the key properties of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 343.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 120659131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).