2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide

C26H31FN2O2S2 — CID 162672113

IUPAC2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide
SMILESCc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIInChI=1S/C26H31FN2O2S2/c1-18-11-15-32-24(18)22(25-19(2)12-16-33-25)5-4-13-29(3)23(10-14-30)26(31)28-17-20-6-8-21(27)9-7-20/h5-9,11-12,15-16,23,30H,4,10,13-14,17H2,1-3H3,(H,28,31)
InChIKeyVNUIURWTSORDDN-UHFFFAOYSA-N
MW486.68 g/mol
LogP5.39
Rot. Bonds11

About 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide

2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide (PubChem CID 162672113) has the molecular formula C26H31FN2O2S2 and a molecular weight of 486.68 g/mol. Its IUPAC name is 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide.

Molecular Properties

Compound Name2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide
PubChem CID162672113
Molecular FormulaC26H31FN2O2S2
Molecular Weight486.68 g/mol
Exact Mass486.18
IUPAC Name2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide
SMILESCc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIInChI=1S/C26H31FN2O2S2/c1-18-11-15-32-24(18)22(25-19(2)12-16-33-25)5-4-13-29(3)23(10-14-30)26(31)28-17-20-6-8-21(27)9-7-20/h5-9,11-12,15-16,23,30H,4,10,13-14,17H2,1-3H3,(H,28,31)
InChIKeyVNUIURWTSORDDN-UHFFFAOYSA-N
XLogP5.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide 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 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide?
The IUPAC name of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide (CID 162672113) is 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide.
What is the SMILES notation for 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide?
The canonical SMILES for 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide is Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccc(F)cc1)c1sccc1C.
What is the InChIKey of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide?
The InChIKey is VNUIURWTSORDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O2S2/c1-18-11-15-32-24(18)22(25-19(2)12-16-33-25)5-4-13-29(3)23(10-14-30)26(31)28-17-20-6-8-21(27)9-7-20/h5-9,11-12,15-16,23,30H,4,10,13-14,17H2,1-3H3,(H,28,31).
What are the key properties of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide?
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide has a molecular weight of 486.68 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-4-hydroxybutanamide is sourced from PubChem (CID 162672113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).