(3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C20H27N5OS — CID 133113433

IUPAC(3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCn1ccnc1SCCNC(=O)[C@]12CNC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H27N5OS/c1-24-9-7-23-19(24)27-10-8-22-18(26)20-14-21-11-17(20)13-25(15-20)12-16-5-3-2-4-6-16/h2-7,9,17,21H,8,10-15H2,1H3,(H,22,26)/t17-,20-/m0/s1
InChIKeyHXKWUOAAVZFINN-PXNSSMCTSA-N
MW385.54 g/mol
LogP1.35
Rot. Bonds7

About (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 133113433) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID133113433
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name(3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCn1ccnc1SCCNC(=O)[C@]12CNC[C@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C20H27N5OS/c1-24-9-7-23-19(24)27-10-8-22-18(26)20-14-21-11-17(20)13-25(15-20)12-16-5-3-2-4-6-16/h2-7,9,17,21H,8,10-15H2,1H3,(H,22,26)/t17-,20-/m0/s1
InChIKeyHXKWUOAAVZFINN-PXNSSMCTSA-N
XLogP1.35
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aS)-5-benzyl-N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 133134726
N-(1-benzylpiperidin-4-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 39082571
(3aS,6aS)-5-benzyl-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 125461885
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2-oxazole-5-carboxamide
CID 77098246
N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 72931571
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide;dihydrochloride
CID 154895551
3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
CID 39969916
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzenesulfonamide
CID 51204540
3-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)benzamide
CID 39082665
5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid
CID 123173965
(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
CID 97138987
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 120945905

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 133113433) is (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is Cn1ccnc1SCCNC(=O)[C@]12CNC[C@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is HXKWUOAAVZFINN-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-24-9-7-23-19(24)27-10-8-22-18(26)20-14-21-11-17(20)13-25(15-20)12-16-5-3-2-4-6-16/h2-7,9,17,21H,8,10-15H2,1H3,(H,22,26)/t17-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 385.54 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-benzyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 133113433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).