N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide

C20H29N3O3S — CID 138387821

IUPACN-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCCCN1CC2CN(C(=O)CSc3ccccc3NC(C)=O)CC2(CO)C1
InChIInChI=1S/C20H29N3O3S/c1-3-8-22-9-16-10-23(13-20(16,12-22)14-24)19(26)11-27-18-7-5-4-6-17(18)21-15(2)25/h4-7,16,24H,3,8-14H2,1-2H3,(H,21,25)
InChIKeyHGHMGUSJUVAJEK-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.90
Rot. Bonds7

About N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide

N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 138387821) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID138387821
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC NameN-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCCCN1CC2CN(C(=O)CSc3ccccc3NC(C)=O)CC2(CO)C1
InChIInChI=1S/C20H29N3O3S/c1-3-8-22-9-16-10-23(13-20(16,12-22)14-24)19(26)11-27-18-7-5-4-6-17(18)21-15(2)25/h4-7,16,24H,3,8-14H2,1-2H3,(H,21,25)
InChIKeyHGHMGUSJUVAJEK-UHFFFAOYSA-N
XLogP1.90
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide with MolForge

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Related Compounds

1-[2-[(2-fluoro-3-methylphenyl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylsulfanylethanone
CID 138377659
2-(2-acetamidophenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 126190550
3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 72885788
(3aS,7aR)-N-(2-ethylphenyl)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-2-carboxamide
CID 154811787
2-ethoxy-1-[5-(2-methylsulfanylacetyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 138382100
4-[[3a-(hydroxymethyl)-5-(2-methylsulfanylacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]methyl]-5-tert-butylfuran-2-carboxamide
CID 137338047
2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137337712
1-[(3aS,10aS)-10a-(hydroxymethyl)-3,3a,4,10-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2-yl]-2-methylsulfanylethanone
CID 72871021
1-[3-[(3aR,6aS)-2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 166623663
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
(3aS,7aS)-2-[2-(2-methylphenyl)sulfanylacetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627519
(E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one
CID 138379667

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 138387821) is N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide is CCCN1CC2CN(C(=O)CSc3ccccc3NC(C)=O)CC2(CO)C1.
What is the InChIKey of N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is HGHMGUSJUVAJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-3-8-22-9-16-10-23(13-20(16,12-22)14-24)19(26)11-27-18-7-5-4-6-17(18)21-15(2)25/h4-7,16,24H,3,8-14H2,1-2H3,(H,21,25).
What are the key properties of N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 391.54 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3a-(hydroxymethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 138387821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).