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

C25H30N2O2S2 — CID 162661751

IUPACN-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide
SMILESCc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccccc1)c1sccc1C
InChIInChI=1S/C25H30N2O2S2/c1-18-11-14-30-23(18)21(24-19(2)12-15-31-24)10-7-13-27(3)22(17-28)25(29)26-16-20-8-5-4-6-9-20/h4-6,8-12,14-15,22,28H,7,13,16-17H2,1-3H3,(H,26,29)
InChIKeyJSVCZCXAODYZGE-UHFFFAOYSA-N
MW454.66 g/mol
LogP4.86
Rot. Bonds10

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

N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide (PubChem CID 162661751) has the molecular formula C25H30N2O2S2 and a molecular weight of 454.66 g/mol. Its IUPAC name is N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide.

Molecular Properties

Compound NameN-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide
PubChem CID162661751
Molecular FormulaC25H30N2O2S2
Molecular Weight454.66 g/mol
Exact Mass454.17
IUPAC NameN-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide
SMILESCc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccccc1)c1sccc1C
InChIInChI=1S/C25H30N2O2S2/c1-18-11-14-30-23(18)21(24-19(2)12-15-31-24)10-7-13-27(3)22(17-28)25(29)26-16-20-8-5-4-6-9-20/h4-6,8-12,14-15,22,28H,7,13,16-17H2,1-3H3,(H,26,29)
InChIKeyJSVCZCXAODYZGE-UHFFFAOYSA-N
XLogP4.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide?
The IUPAC name of N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide (CID 162661751) is N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide.
What is the SMILES notation for N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide?
The canonical SMILES for N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide is Cc1ccsc1C(=CCCN(C)C(CO)C(=O)NCc1ccccc1)c1sccc1C.
What is the InChIKey of N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide?
The InChIKey is JSVCZCXAODYZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S2/c1-18-11-14-30-23(18)21(24-19(2)12-15-31-24)10-7-13-27(3)22(17-28)25(29)26-16-20-8-5-4-6-9-20/h4-6,8-12,14-15,22,28H,7,13,16-17H2,1-3H3,(H,26,29).
What are the key properties of N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide?
N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide has a molecular weight of 454.66 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4,4-bis(3-methylthiophen-2-yl)but-3-enyl-methylamino]-3-hydroxypropanamide is sourced from PubChem (CID 162661751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).