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

C27H35N3OS2 — CID 162672712

IUPAC4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIInChI=1S/C27H35N3OS2/c1-19-7-9-22(10-8-19)18-29-27(31)24(11-14-28)30(4)15-5-6-23(25-20(2)12-16-32-25)26-21(3)13-17-33-26/h6-10,12-13,16-17,24H,5,11,14-15,18,28H2,1-4H3,(H,29,31)
InChIKeyJIQVQICEOCLXMK-UHFFFAOYSA-N
MW481.73 g/mol
LogP5.52
Rot. Bonds11

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

4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 162672712) has the molecular formula C27H35N3OS2 and a molecular weight of 481.73 g/mol. Its IUPAC name is 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide
PubChem CID162672712
Molecular FormulaC27H35N3OS2
Molecular Weight481.73 g/mol
Exact Mass481.22
IUPAC Name4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIInChI=1S/C27H35N3OS2/c1-19-7-9-22(10-8-19)18-29-27(31)24(11-14-28)30(4)15-5-6-23(25-20(2)12-16-32-25)26-21(3)13-17-33-26/h6-10,12-13,16-17,24H,5,11,14-15,18,28H2,1-4H3,(H,29,31)
InChIKeyJIQVQICEOCLXMK-UHFFFAOYSA-N
XLogP5.52
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.73
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-methylphenyl)methyl]butanamide?
The IUPAC name of 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide (CID 162672712) is 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1.
What is the InChIKey of 4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is JIQVQICEOCLXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3OS2/c1-19-7-9-22(10-8-19)18-29-27(31)24(11-14-28)30(4)15-5-6-23(25-20(2)12-16-32-25)26-21(3)13-17-33-26/h6-10,12-13,16-17,24H,5,11,14-15,18,28H2,1-4H3,(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-methylphenyl)methyl]butanamide?
4-amino-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 481.73 g/mol, XLogP of 5.52, 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-methylphenyl)methyl]butanamide is sourced from PubChem (CID 162672712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).