[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

C23H30N4O2S — CID 42483819

IUPAC[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESC/C(=C\c1ccccc1)CN1C[C@H](Sc2nccn2C)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C23H30N4O2S/c1-18(14-19-6-4-3-5-7-19)16-27-17-20(30-23-24-8-9-25(23)2)15-21(27)22(28)26-10-12-29-13-11-26/h3-9,14,20-21H,10-13,15-17H2,1-2H3/b18-14+/t20-,21+/m1/s1
InChIKeyIJXJBBLXEOGSJY-OXUVQOAGSA-N
MW426.59 g/mol
LogP2.92
Rot. Bonds6

About [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 42483819) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID42483819
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESC/C(=C\c1ccccc1)CN1C[C@H](Sc2nccn2C)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C23H30N4O2S/c1-18(14-19-6-4-3-5-7-19)16-27-17-20(30-23-24-8-9-25(23)2)15-21(27)22(28)26-10-12-29-13-11-26/h3-9,14,20-21H,10-13,15-17H2,1-2H3/b18-14+/t20-,21+/m1/s1
InChIKeyIJXJBBLXEOGSJY-OXUVQOAGSA-N
XLogP2.92
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 42483819) is [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is C/C(=C\c1ccccc1)CN1C[C@H](Sc2nccn2C)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is IJXJBBLXEOGSJY-OXUVQOAGSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-18(14-19-6-4-3-5-7-19)16-27-17-20(30-23-24-8-9-25(23)2)15-21(27)22(28)26-10-12-29-13-11-26/h3-9,14,20-21H,10-13,15-17H2,1-2H3/b18-14+/t20-,21+/m1/s1.
What are the key properties of [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 426.59 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-(1-methylimidazol-2-yl)sulfanyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42483819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).