[(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen

C25H26N2O2S — CID 143823830

IUPAC[(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC[C@@H](Cc2cc3c(C)cccc3s2)C1.[H][H]
InChIInChI=1S/C25H24N2O2S.H2/c1-16-7-6-10-22-21(16)14-20(30-22)13-18-11-12-27(15-18)25(28)23-17(2)29-26-24(23)19-8-4-3-5-9-19;/h3-10,14,18H,11-13,15H2,1-2H3;1H/t18-;/m0./s1
InChIKeyCLNQWIOOXKQXJH-FERBBOLQSA-N
MW418.56 g/mol
LogP6.12
Rot. Bonds4

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

[(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen (PubChem CID 143823830) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen.

Molecular Properties

Compound Name[(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen
PubChem CID143823830
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name[(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen
SMILESCc1onc(-c2ccccc2)c1C(=O)N1CC[C@@H](Cc2cc3c(C)cccc3s2)C1.[H][H]
InChIInChI=1S/C25H24N2O2S.H2/c1-16-7-6-10-22-21(16)14-20(30-22)13-18-11-12-27(15-18)25(28)23-17(2)29-26-24(23)19-8-4-3-5-9-19;/h3-10,14,18H,11-13,15H2,1-2H3;1H/t18-;/m0./s1
InChIKeyCLNQWIOOXKQXJH-FERBBOLQSA-N
XLogP6.12
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen 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-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen?
The IUPAC name of [(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen (CID 143823830) is [(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen.
What is the SMILES notation for [(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen?
The canonical SMILES for [(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen is Cc1onc(-c2ccccc2)c1C(=O)N1CC[C@@H](Cc2cc3c(C)cccc3s2)C1.[H][H].
What is the InChIKey of [(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen?
The InChIKey is CLNQWIOOXKQXJH-FERBBOLQSA-N. The full InChI is InChI=1S/C25H24N2O2S.H2/c1-16-7-6-10-22-21(16)14-20(30-22)13-18-11-12-27(15-18)25(28)23-17(2)29-26-24(23)19-8-4-3-5-9-19;/h3-10,14,18H,11-13,15H2,1-2H3;1H/t18-;/m0./s1.
What are the key properties of [(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen?
[(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen has a molecular weight of 418.56 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-methyl-1-benzothiophen-2-yl)methyl]pyrrolidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone;molecular hydrogen is sourced from PubChem (CID 143823830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).