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

C25H29FN2O2S2 — CID 162666984

IUPAC2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide
SMILESCc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIInChI=1S/C25H29FN2O2S2/c1-17-10-13-31-23(17)21(24-18(2)11-14-32-24)5-4-12-28(3)22(16-29)25(30)27-15-19-6-8-20(26)9-7-19/h5-11,13-14,22,29H,4,12,15-16H2,1-3H3,(H,27,30)
InChIKeyJLHYAWPUHDPARD-UHFFFAOYSA-N
MW472.65 g/mol
LogP5.00
Rot. Bonds10

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

2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide (PubChem CID 162666984) has the molecular formula C25H29FN2O2S2 and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide.

Molecular Properties

Compound Name2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide
PubChem CID162666984
Molecular FormulaC25H29FN2O2S2
Molecular Weight472.65 g/mol
Exact Mass472.17
IUPAC Name2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide
SMILESCc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIInChI=1S/C25H29FN2O2S2/c1-17-10-13-31-23(17)21(24-18(2)11-14-32-24)5-4-12-28(3)22(16-29)25(30)27-15-19-6-8-20(26)9-7-19/h5-11,13-14,22,29H,4,12,15-16H2,1-3H3,(H,27,30)
InChIKeyJLHYAWPUHDPARD-UHFFFAOYSA-N
XLogP5.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-3-hydroxypropanamide?
The IUPAC name of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide (CID 162666984) is 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide.
What is the SMILES notation for 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide?
The canonical SMILES for 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide is Cc1ccsc1C(=CCCN(C)C(CO)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]-3-hydroxypropanamide?
The InChIKey is JLHYAWPUHDPARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2S2/c1-17-10-13-31-23(17)21(24-18(2)11-14-32-24)5-4-12-28(3)22(16-29)25(30)27-15-19-6-8-20(26)9-7-19/h5-11,13-14,22,29H,4,12,15-16H2,1-3H3,(H,27,30).
What are the key properties of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide?
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]-3-hydroxypropanamide has a molecular weight of 472.65 g/mol, XLogP of 5.00, 10 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]-3-hydroxypropanamide is sourced from PubChem (CID 162666984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).