2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide

C25H24ClF2N3O2S — CID 3831420

IUPAC2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CN1CCCN(C(=O)CSc2cccc3cccc(Cl)c23)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C25H24ClF2N3O2S/c26-19-6-1-4-17-5-2-7-22(25(17)19)34-16-24(33)31-11-3-10-30(12-13-31)15-23(32)29-21-9-8-18(27)14-20(21)28/h1-2,4-9,14H,3,10-13,15-16H2,(H,29,32)
InChIKeyCLIFIFDGVKZJSU-UHFFFAOYSA-N
MW504.00 g/mol
LogP5.04
Rot. Bonds6

About 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide

2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 3831420) has the molecular formula C25H24ClF2N3O2S and a molecular weight of 504.00 g/mol. Its IUPAC name is 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide
PubChem CID3831420
Molecular FormulaC25H24ClF2N3O2S
Molecular Weight504.00 g/mol
Exact Mass503.12
IUPAC Name2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide
SMILESO=C(CN1CCCN(C(=O)CSc2cccc3cccc(Cl)c23)CC1)Nc1ccc(F)cc1F
InChIInChI=1S/C25H24ClF2N3O2S/c26-19-6-1-4-17-5-2-7-22(25(17)19)34-16-24(33)31-11-3-10-30(12-13-31)15-23(32)29-21-9-8-18(27)14-20(21)28/h1-2,4-9,14H,3,10-13,15-16H2,(H,29,32)
InChIKeyCLIFIFDGVKZJSU-UHFFFAOYSA-N
XLogP5.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.00
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
CID 3423376
2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 46571540
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 17490744
2-[4-[2-(2,5-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 8870925
N-(3-fluorophenyl)-2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 9020255
N-(2,4-difluorophenyl)-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3793476
N-(2,4-difluorophenyl)-2-naphthalen-1-ylsulfanylacetamide
CID 39922404
N-(2,4-difluorophenyl)-2-[4-[2-(3-thiophen-2-ylpyrazol-1-yl)acetyl]-1,4-diazepan-1-yl]acetamide
CID 74226479
4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 3861882
N-(4-chloro-2-fluorophenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 18133462
3-(4-benzylpiperazin-1-yl)-N-(2,4-difluorophenyl)-3-oxopropanamide
CID 108949367
N-(2,3-dichlorophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 42918042

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide (CID 3831420) is 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide is O=C(CN1CCCN(C(=O)CSc2cccc3cccc(Cl)c23)CC1)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide?
The InChIKey is CLIFIFDGVKZJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O2S/c26-19-6-1-4-17-5-2-7-22(25(17)19)34-16-24(33)31-11-3-10-30(12-13-31)15-23(32)29-21-9-8-18(27)14-20(21)28/h1-2,4-9,14H,3,10-13,15-16H2,(H,29,32).
What are the key properties of 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide?
2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 504.00 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 3831420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).