[(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

C24H20F2N2O2S — CID 143823703

IUPAC[(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC[C@@H](Cc2cc3cc(F)cc(F)c3s2)C1
InChIInChI=1S/C24H20F2N2O2S/c1-14-21(22(27-30-14)16-5-3-2-4-6-16)24(29)28-8-7-15(13-28)9-19-11-17-10-18(25)12-20(26)23(17)31-19/h2-6,10-12,15H,7-9,13H2,1H3/t15-/m0/s1
InChIKeyZOTIMCZRFRMTIL-HNNXBMFYSA-N
MW438.50 g/mol
LogP5.85
Rot. Bonds4

About [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone

[(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 143823703) has the molecular formula C24H20F2N2O2S and a molecular weight of 438.50 g/mol. Its IUPAC name is [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID143823703
Molecular FormulaC24H20F2N2O2S
Molecular Weight438.50 g/mol
Exact Mass438.12
IUPAC Name[(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC[C@@H](Cc2cc3cc(F)cc(F)c3s2)C1
InChIInChI=1S/C24H20F2N2O2S/c1-14-21(22(27-30-14)16-5-3-2-4-6-16)24(29)28-8-7-15(13-28)9-19-11-17-10-18(25)12-20(26)23(17)31-19/h2-6,10-12,15H,7-9,13H2,1H3/t15-/m0/s1
InChIKeyZOTIMCZRFRMTIL-HNNXBMFYSA-N
XLogP5.85
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone 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 [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone (CID 143823703) is [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is Cc1onc(-c2ccccc2)c1C(=O)N1CC[C@@H](Cc2cc3cc(F)cc(F)c3s2)C1.
What is the InChIKey of [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is ZOTIMCZRFRMTIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20F2N2O2S/c1-14-21(22(27-30-14)16-5-3-2-4-6-16)24(29)28-8-7-15(13-28)9-19-11-17-10-18(25)12-20(26)23(17)31-19/h2-6,10-12,15H,7-9,13H2,1H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone?
[(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 438.50 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(5,7-difluoro-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 143823703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).