N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide

C20H28ClN3OS — CID 112842751

IUPACN-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCc1nc(SCC(=O)N(C)C(C)c2ccc(Cl)cc2)n(CC(C)C)c1C
InChIInChI=1S/C20H28ClN3OS/c1-13(2)11-24-15(4)14(3)22-20(24)26-12-19(25)23(6)16(5)17-7-9-18(21)10-8-17/h7-10,13,16H,11-12H2,1-6H3
InChIKeyUPPBDVWGPUAOHJ-UHFFFAOYSA-N
MW393.98 g/mol
LogP5.12
Rot. Bonds7

About N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide

N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide (PubChem CID 112842751) has the molecular formula C20H28ClN3OS and a molecular weight of 393.98 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide
PubChem CID112842751
Molecular FormulaC20H28ClN3OS
Molecular Weight393.98 g/mol
Exact Mass393.16
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCc1nc(SCC(=O)N(C)C(C)c2ccc(Cl)cc2)n(CC(C)C)c1C
InChIInChI=1S/C20H28ClN3OS/c1-13(2)11-24-15(4)14(3)22-20(24)26-12-19(25)23(6)16(5)17-7-9-18(21)10-8-17/h7-10,13,16H,11-12H2,1-6H3
InChIKeyUPPBDVWGPUAOHJ-UHFFFAOYSA-N
XLogP5.12
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.98
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide 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-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide (CID 112842751) is N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide is Cc1nc(SCC(=O)N(C)C(C)c2ccc(Cl)cc2)n(CC(C)C)c1C.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is UPPBDVWGPUAOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3OS/c1-13(2)11-24-15(4)14(3)22-20(24)26-12-19(25)23(6)16(5)17-7-9-18(21)10-8-17/h7-10,13,16H,11-12H2,1-6H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide?
N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 393.98 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 112842751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).