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

C26H30F2N2O2S2 — CID 162670649

IUPAC2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide
SMILESCc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccc(F)cc1F)c1sccc1C
InChIInChI=1S/C26H30F2N2O2S2/c1-17-9-13-33-24(17)21(25-18(2)10-14-34-25)5-4-11-30(3)23(8-12-31)26(32)29-16-19-6-7-20(27)15-22(19)28/h5-7,9-10,13-15,23,31H,4,8,11-12,16H2,1-3H3,(H,29,32)
InChIKeyAKYJVGAZYRRULZ-UHFFFAOYSA-N
MW504.67 g/mol
LogP5.53
Rot. Bonds11

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

2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide (PubChem CID 162670649) has the molecular formula C26H30F2N2O2S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide.

Molecular Properties

Compound Name2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide
PubChem CID162670649
Molecular FormulaC26H30F2N2O2S2
Molecular Weight504.67 g/mol
Exact Mass504.17
IUPAC Name2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide
SMILESCc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccc(F)cc1F)c1sccc1C
InChIInChI=1S/C26H30F2N2O2S2/c1-17-9-13-33-24(17)21(25-18(2)10-14-34-25)5-4-11-30(3)23(8-12-31)26(32)29-16-19-6-7-20(27)15-22(19)28/h5-7,9-10,13-15,23,31H,4,8,11-12,16H2,1-3H3,(H,29,32)
InChIKeyAKYJVGAZYRRULZ-UHFFFAOYSA-N
XLogP5.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 55.53
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-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide?
The IUPAC name of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide (CID 162670649) is 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide.
What is the SMILES notation for 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide?
The canonical SMILES for 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide is Cc1ccsc1C(=CCCN(C)C(CCO)C(=O)NCc1ccc(F)cc1F)c1sccc1C.
What is the InChIKey of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide?
The InChIKey is AKYJVGAZYRRULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O2S2/c1-17-9-13-33-24(17)21(25-18(2)10-14-34-25)5-4-11-30(3)23(8-12-31)26(32)29-16-19-6-7-20(27)15-22(19)28/h5-7,9-10,13-15,23,31H,4,8,11-12,16H2,1-3H3,(H,29,32).
What are the key properties of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide?
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide has a molecular weight of 504.67 g/mol, XLogP of 5.53, 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-[(2,4-difluorophenyl)methyl]-4-hydroxybutanamide is sourced from PubChem (CID 162670649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).