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

C17H25N3O3S2 — CID 120656340

IUPAC[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)N3C[C@H]4CNC[C@H]4C3)s2)CC1
InChIInChI=1S/C17H25N3O3S2/c1-12-4-6-20(7-5-12)25(22,23)16-3-2-15(24-16)17(21)19-10-13-8-18-9-14(13)11-19/h2-3,12-14,18H,4-11H2,1H3/t13-,14+
InChIKeyFZFFTBSPQDZHGP-OKILXGFUSA-N
MW383.54 g/mol
LogP1.46
Rot. Bonds3

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

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone (PubChem CID 120656340) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
PubChem CID120656340
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)N3C[C@H]4CNC[C@H]4C3)s2)CC1
InChIInChI=1S/C17H25N3O3S2/c1-12-4-6-20(7-5-12)25(22,23)16-3-2-15(24-16)17(21)19-10-13-8-18-9-14(13)11-19/h2-3,12-14,18H,4-11H2,1H3/t13-,14+
InChIKeyFZFFTBSPQDZHGP-OKILXGFUSA-N
XLogP1.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 51.46
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]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 119409564
[(3R)-3-aminopyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone;hydrochloride
CID 119409563
5-(4-methylpiperidin-1-yl)sulfonyl-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 119449859
[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 119631204
5-(4-methylpiperidin-1-yl)sulfonyl-N-(2-pyrrolidin-3-ylethyl)thiophene-2-carboxamide;hydrochloride
CID 119533771
[4-(furan-2-ylmethyl)piperazin-1-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone
CID 86896652
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907417
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-bromothiophen-2-yl)methanone;hydrochloride
CID 120659073
N-(1-aminopropan-2-yl)-N-methyl-5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 119581611
N-[(2S)-1-aminopropan-2-yl]-5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 120506435
N-[(2-chlorophenyl)methyl]-5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide
CID 53066269
N-[(2S)-1-aminopropan-2-yl]-5-(4-methylpiperidin-1-yl)sulfonylthiophene-2-carboxamide;hydrochloride
CID 120506434

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]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone?
The IUPAC name of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone (CID 120656340) is [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-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]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone?
The canonical SMILES for [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone is CC1CCN(S(=O)(=O)c2ccc(C(=O)N3C[C@H]4CNC[C@H]4C3)s2)CC1.
What is the InChIKey of [(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone?
The InChIKey is FZFFTBSPQDZHGP-OKILXGFUSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-12-4-6-20(7-5-12)25(22,23)16-3-2-15(24-16)17(21)19-10-13-8-18-9-14(13)11-19/h2-3,12-14,18H,4-11H2,1H3/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]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone?
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone has a molecular weight of 383.54 g/mol, XLogP of 1.46, 3 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]-[5-(4-methylpiperidin-1-yl)sulfonylthiophen-2-yl]methanone is sourced from PubChem (CID 120656340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).