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

C26H32FN3OS2 — CID 162675898

IUPAC4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIInChI=1S/C26H32FN3OS2/c1-18-11-15-32-24(18)22(25-19(2)12-16-33-25)5-4-14-30(3)23(10-13-28)26(31)29-17-20-6-8-21(27)9-7-20/h5-9,11-12,15-16,23H,4,10,13-14,17,28H2,1-3H3,(H,29,31)
InChIKeyMXHIRFLEBLEFNZ-UHFFFAOYSA-N
MW485.69 g/mol
LogP5.35
Rot. Bonds11

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

4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 162675898) has the molecular formula C26H32FN3OS2 and a molecular weight of 485.69 g/mol. Its IUPAC name is 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID162675898
Molecular FormulaC26H32FN3OS2
Molecular Weight485.69 g/mol
Exact Mass485.20
IUPAC Name4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide
SMILESCc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccc(F)cc1)c1sccc1C
InChIInChI=1S/C26H32FN3OS2/c1-18-11-15-32-24(18)22(25-19(2)12-16-33-25)5-4-14-30(3)23(10-13-28)26(31)29-17-20-6-8-21(27)9-7-20/h5-9,11-12,15-16,23H,4,10,13-14,17,28H2,1-3H3,(H,29,31)
InChIKeyMXHIRFLEBLEFNZ-UHFFFAOYSA-N
XLogP5.35
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide (CID 162675898) is 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide is Cc1ccsc1C(=CCCN(C)C(CCN)C(=O)NCc1ccc(F)cc1)c1sccc1C.
What is the InChIKey of 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is MXHIRFLEBLEFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3OS2/c1-18-11-15-32-24(18)22(25-19(2)12-16-33-25)5-4-14-30(3)23(10-13-28)26(31)29-17-20-6-8-21(27)9-7-20/h5-9,11-12,15-16,23H,4,10,13-14,17,28H2,1-3H3,(H,29,31).
What are the key properties of 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide?
4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 485.69 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 162675898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).