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

C23H26N4O2S — CID 55839653

IUPACN-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H26N4O2S/c1-17(30-22-10-6-20(7-11-22)25-18(2)28)23(29)27-13-3-12-26(14-15-27)21-8-4-19(16-24)5-9-21/h4-11,17H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyMINJANUCNBITPI-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.74
Rot. Bonds5

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

N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide (PubChem CID 55839653) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
PubChem CID55839653
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SC(C)C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H26N4O2S/c1-17(30-22-10-6-20(7-11-22)25-18(2)28)23(29)27-13-3-12-26(14-15-27)21-8-4-19(16-24)5-9-21/h4-11,17H,3,12-15H2,1-2H3,(H,25,28)
InChIKeyMINJANUCNBITPI-UHFFFAOYSA-N
XLogP3.74
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[4-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 87030237
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
4-(4-cyanophenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 23799232
N-[4-[1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide
CID 119562177
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108969922
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
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-acetyl-1,4-diazepan-1-yl)phenyl]-2-cyanoacetamide
CID 168521277

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide (CID 55839653) is N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SC(C)C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide?
The InChIKey is MINJANUCNBITPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-17(30-22-10-6-20(7-11-22)25-18(2)28)23(29)27-13-3-12-26(14-15-27)21-8-4-19(16-24)5-9-21/h4-11,17H,3,12-15H2,1-2H3,(H,25,28).
What are the key properties of N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide?
N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide has a molecular weight of 422.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 55839653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).