N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide

C22H26FN3O2S — CID 87030237

IUPACN-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O2S/c1-16(29-21-10-6-19(7-11-21)24-17(2)27)22(28)26-13-3-12-25(14-15-26)20-8-4-18(23)5-9-20/h4-11,16H,3,12-15H2,1-2H3,(H,24,27)
InChIKeyUNTSMMVSZSBUIC-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.00
Rot. Bonds5

About N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide

N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide (PubChem CID 87030237) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
PubChem CID87030237
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC NameN-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2CCCN(c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O2S/c1-16(29-21-10-6-19(7-11-21)24-17(2)27)22(28)26-13-3-12-25(14-15-26)20-8-4-18(23)5-9-20/h4-11,16H,3,12-15H2,1-2H3,(H,24,27)
InChIKeyUNTSMMVSZSBUIC-UHFFFAOYSA-N
XLogP4.00
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide with MolForge

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Related Compounds

N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 55839653
N-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 27387195
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383
2-(3,4-dimethoxyphenyl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 43904564
N-[4-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119562177
1-[2-(4-acetamidophenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251467
N-[4-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119379764
N-[4-[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 42974876
[4-(difluoromethylsulfanyl)phenyl]-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030110
N-[4-[1-[3-(1-aminoethyl)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119595041
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]acetamide
CID 5041262

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide (CID 87030237) is N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SC(C)C(=O)N2CCCN(c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide?
The InChIKey is UNTSMMVSZSBUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-16(29-21-10-6-19(7-11-21)24-17(2)27)22(28)26-13-3-12-25(14-15-26)20-8-4-18(23)5-9-20/h4-11,16H,3,12-15H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide?
N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide has a molecular weight of 415.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 87030237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).