1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone

C21H25N3O3S2 — CID 137342694

IUPAC1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC2CN(C(=O)c3csc(Cc4ccccc4)n3)CC2(CO)C1
InChIInChI=1S/C21H25N3O3S2/c1-28-11-19(26)23-8-16-9-24(13-21(16,12-23)14-25)20(27)17-10-29-18(22-17)7-15-5-3-2-4-6-15/h2-6,10,16,25H,7-9,11-14H2,1H3
InChIKeyQLZPBOANPMVKOT-UHFFFAOYSA-N
MW431.58 g/mol
LogP1.99
Rot. Bonds6

About 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone

1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone (PubChem CID 137342694) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
PubChem CID137342694
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CC2CN(C(=O)c3csc(Cc4ccccc4)n3)CC2(CO)C1
InChIInChI=1S/C21H25N3O3S2/c1-28-11-19(26)23-8-16-9-24(13-21(16,12-23)14-25)20(27)17-10-29-18(22-17)7-15-5-3-2-4-6-15/h2-6,10,16,25H,7-9,11-14H2,1H3
InChIKeyQLZPBOANPMVKOT-UHFFFAOYSA-N
XLogP1.99
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone with MolForge

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Related Compounds

(3aS,6aR)-2-(2-benzyl-1,3-thiazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683636
(2-benzyl-1,3-thiazol-4-yl)-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 133115875
1-(2-benzyl-1,3-thiazole-4-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 56919195
(3R)-1-(2-benzyl-1,3-thiazole-4-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695817
[(3R)-3-aminopyrrolidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119410019
(2-benzyl-1,3-thiazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75403114
(2-benzyl-1,3-thiazol-4-yl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95712781
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 133114808
(2-benzyl-1,3-thiazol-4-yl)-(7-methyl-1,1-dioxo-1,4-thiazepan-4-yl)methanone
CID 136536280
[3-(1-aminoethyl)piperidin-1-yl]-(2-benzyl-1,3-thiazol-4-yl)methanone
CID 119593496
(2-benzyl-1,3-thiazol-4-yl)-(3-pyridin-3-ylazetidin-1-yl)methanone
CID 70751823
(2-benzyl-1,3-thiazol-4-yl)-[4-(cyclohexylmethyl)piperazin-1-yl]methanone
CID 55986034

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone (CID 137342694) is 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone is CSCC(=O)N1CC2CN(C(=O)c3csc(Cc4ccccc4)n3)CC2(CO)C1.
What is the InChIKey of 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone?
The InChIKey is QLZPBOANPMVKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-28-11-19(26)23-8-16-9-24(13-21(16,12-23)14-25)20(27)17-10-29-18(22-17)7-15-5-3-2-4-6-15/h2-6,10,16,25H,7-9,11-14H2,1H3.
What are the key properties of 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone?
1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone has a molecular weight of 431.58 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-benzyl-1,3-thiazole-4-carbonyl)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 137342694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).