4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile

C22H32N4O2S — CID 153372262

IUPAC4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
SMILESC[C@@]12CN(CCCC#N)C[C@]1(C)CN(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C22H32N4O2S/c1-21-15-24(10-4-3-9-23)16-22(21,2)18-26(17-21)20-7-5-19(6-8-20)25-11-13-29(27,28)14-12-25/h5-8H,3-4,10-18H2,1-2H3/t21-,22+
InChIKeyOAELPCSHOLJFRZ-SZPZYZBQSA-N
MW416.59 g/mol
LogP2.37
Rot. Bonds5

About 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile

4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile (PubChem CID 153372262) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile.

Molecular Properties

Compound Name4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
PubChem CID153372262
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
SMILESC[C@@]12CN(CCCC#N)C[C@]1(C)CN(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2
InChIInChI=1S/C22H32N4O2S/c1-21-15-24(10-4-3-9-23)16-22(21,2)18-26(17-21)20-7-5-19(6-8-20)25-11-13-29(27,28)14-12-25/h5-8H,3-4,10-18H2,1-2H3/t21-,22+
InChIKeyOAELPCSHOLJFRZ-SZPZYZBQSA-N
XLogP2.37
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile?
The IUPAC name of 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile (CID 153372262) is 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile.
What is the SMILES notation for 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile?
The canonical SMILES for 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile is C[C@@]12CN(CCCC#N)C[C@]1(C)CN(c1ccc(N3CCS(=O)(=O)CC3)cc1)C2.
What is the InChIKey of 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile?
The InChIKey is OAELPCSHOLJFRZ-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-21-15-24(10-4-3-9-23)16-22(21,2)18-26(17-21)20-7-5-19(6-8-20)25-11-13-29(27,28)14-12-25/h5-8H,3-4,10-18H2,1-2H3/t21-,22+.
What are the key properties of 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile?
4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile has a molecular weight of 416.59 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile is sourced from PubChem (CID 153372262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).