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

C26H32N2O2S2 — CID 162643223

IUPAC2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)C(CO)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIInChI=1S/C26H32N2O2S2/c1-18-7-9-21(10-8-18)16-27-26(30)23(17-29)28(4)13-5-6-22(24-19(2)11-14-31-24)25-20(3)12-15-32-25/h6-12,14-15,23,29H,5,13,16-17H2,1-4H3,(H,27,30)
InChIKeyUHDDHOAMFYMNLN-UHFFFAOYSA-N
MW468.69 g/mol
LogP5.17
Rot. Bonds10

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

2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 162643223) has the molecular formula C26H32N2O2S2 and a molecular weight of 468.69 g/mol. Its IUPAC name is 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide
PubChem CID162643223
Molecular FormulaC26H32N2O2S2
Molecular Weight468.69 g/mol
Exact Mass468.19
IUPAC Name2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)C(CO)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1
InChIInChI=1S/C26H32N2O2S2/c1-18-7-9-21(10-8-18)16-27-26(30)23(17-29)28(4)13-5-6-22(24-19(2)11-14-31-24)25-20(3)12-15-32-25/h6-12,14-15,23,29H,5,13,16-17H2,1-4H3,(H,27,30)
InChIKeyUHDDHOAMFYMNLN-UHFFFAOYSA-N
XLogP5.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.69
LogP ≤ 55.17
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]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide (CID 162643223) is 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)C(CO)N(C)CCC=C(c2sccc2C)c2sccc2C)cc1.
What is the InChIKey of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is UHDDHOAMFYMNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S2/c1-18-7-9-21(10-8-18)16-27-26(30)23(17-29)28(4)13-5-6-22(24-19(2)11-14-31-24)25-20(3)12-15-32-25/h6-12,14-15,23,29H,5,13,16-17H2,1-4H3,(H,27,30).
What are the key properties of 2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide?
2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 468.69 g/mol, XLogP of 5.17, 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]-3-hydroxy-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 162643223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).