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

C25H25ClFN3O2S — CID 3423376

IUPAC2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCCN(C(=O)CSc2cccc3cccc(Cl)c23)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C25H25ClFN3O2S/c26-21-6-1-4-18-5-2-7-22(25(18)21)33-17-24(32)30-13-3-12-29(14-15-30)16-23(31)28-20-10-8-19(27)9-11-20/h1-2,4-11H,3,12-17H2,(H,28,31)
InChIKeyCVQDDKYXCYKPQN-UHFFFAOYSA-N
MW486.01 g/mol
LogP4.90
Rot. Bonds6

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

2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 3423376) has the molecular formula C25H25ClFN3O2S and a molecular weight of 486.01 g/mol. Its IUPAC name is 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID3423376
Molecular FormulaC25H25ClFN3O2S
Molecular Weight486.01 g/mol
Exact Mass485.13
IUPAC Name2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CN1CCCN(C(=O)CSc2cccc3cccc(Cl)c23)CC1)Nc1ccc(F)cc1
InChIInChI=1S/C25H25ClFN3O2S/c26-21-6-1-4-18-5-2-7-22(25(18)21)33-17-24(32)30-13-3-12-29(14-15-30)16-23(31)28-20-10-8-19(27)9-11-20/h1-2,4-11H,3,12-17H2,(H,28,31)
InChIKeyCVQDDKYXCYKPQN-UHFFFAOYSA-N
XLogP4.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(2,4-difluorophenyl)acetamide
CID 3831420
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849834
2-[4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 32827422
2-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195587
2-[4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55376747
N-(3-fluorophenyl)-2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 9020255
N-(4-fluorophenyl)-2-[4-(3-naphthalen-1-ylprop-2-ynoyl)-1,4-diazepan-1-yl]acetamide
CID 74227297
2-[4-[2-(2,6-dimethylanilino)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 78822996
N-phenyl-2-[4-(2-pyrimidin-2-ylsulfanylacetyl)-1,4-diazepan-1-yl]acetamide
CID 3779987
N-(4-fluorophenyl)-2-[4-[2-(2-fluorophenyl)sulfanylethyl]piperazin-1-yl]acetamide
CID 8719281
N-(4-fluorophenyl)-2-[4-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]piperazin-1-yl]acetamide
CID 30734011
4-[[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]amino]benzamide
CID 4788025

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide (CID 3423376) is 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide is O=C(CN1CCCN(C(=O)CSc2cccc3cccc(Cl)c23)CC1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is CVQDDKYXCYKPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2S/c26-21-6-1-4-18-5-2-7-22(25(18)21)33-17-24(32)30-13-3-12-29(14-15-30)16-23(31)28-20-10-8-19(27)9-11-20/h1-2,4-11H,3,12-17H2,(H,28,31).
What are the key properties of 2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-(8-chloronaphthalen-1-yl)sulfanylacetyl]-1,4-diazepan-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 486.01 g/mol, XLogP of 4.90, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3423376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).