[3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C18H24N4O4S2 — CID 138387622

IUPAC[3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC3CN(S(=O)(=O)c4cccs4)CC3(CN(C)C)C2)no1
InChIInChI=1S/C18H24N4O4S2/c1-13-7-15(19-26-13)17(23)21-8-14-9-22(12-18(14,11-21)10-20(2)3)28(24,25)16-5-4-6-27-16/h4-7,14H,8-12H2,1-3H3
InChIKeyNDBYWHOCHAKBCF-UHFFFAOYSA-N
MW424.55 g/mol
LogP1.37
Rot. Bonds5

About [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 138387622) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID138387622
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name[3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC3CN(S(=O)(=O)c4cccs4)CC3(CN(C)C)C2)no1
InChIInChI=1S/C18H24N4O4S2/c1-13-7-15(19-26-13)17(23)21-8-14-9-22(12-18(14,11-21)10-20(2)3)28(24,25)16-5-4-6-27-16/h4-7,14H,8-12H2,1-3H3
InChIKeyNDBYWHOCHAKBCF-UHFFFAOYSA-N
XLogP1.37
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone with MolForge

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Related Compounds

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[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
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[4-(5-ethylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 110645794
[4-(dimethylamino)piperidin-1-yl]-[(5R)-7-thiophen-2-ylsulfonyl-1-oxa-2,7-diazaspiro[4.4]non-2-en-3-yl]methanone
CID 97491439
(4-bromopiperidin-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 80662471
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CID 129373838
[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97421006
N,N-dimethyl-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 9111668
[2-(2-amino-6-methylpyrimidin-4-yl)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
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[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 129366335
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CID 33348830

Frequently Asked Questions

What is the IUPAC name of [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 138387622) is [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2CC3CN(S(=O)(=O)c4cccs4)CC3(CN(C)C)C2)no1.
What is the InChIKey of [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is NDBYWHOCHAKBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-13-7-15(19-26-13)17(23)21-8-14-9-22(12-18(14,11-21)10-20(2)3)28(24,25)16-5-4-6-27-16/h4-7,14H,8-12H2,1-3H3.
What are the key properties of [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 424.55 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-[(dimethylamino)methyl]-5-thiophen-2-ylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 138387622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).