N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide

C23H26N4O2S — CID 37108728

IUPACN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)Nc3ccccc3SCC#N)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-18-6-4-7-19(16-18)23(29)27-12-5-11-26(13-14-27)17-22(28)25-20-8-2-3-9-21(20)30-15-10-24/h2-4,6-9,16H,5,11-15,17H2,1H3,(H,25,28)
InChIKeyYHJGNAYBCPFVSN-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.40
Rot. Bonds6

About N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide

N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 37108728) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID37108728
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)Nc3ccccc3SCC#N)CC2)c1
InChIInChI=1S/C23H26N4O2S/c1-18-6-4-7-19(16-18)23(29)27-12-5-11-26(13-14-27)17-22(28)25-20-8-2-3-9-21(20)30-15-10-24/h2-4,6-9,16H,5,11-15,17H2,1H3,(H,25,28)
InChIKeyYHJGNAYBCPFVSN-UHFFFAOYSA-N
XLogP3.40
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 29157908
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 134045309
N-[4-(difluoromethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37104994
N-cyclopropyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37105606
N-[2-(cyanomethylsulfanyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682247
N-(2-acetamidoethyl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37110740
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetamide
CID 9300467
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 8703950
N-heptan-2-yl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 134045311
N-[2-(cyanomethylsulfanyl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 8546249

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide (CID 37108728) is N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide is Cc1cccc(C(=O)N2CCCN(CC(=O)Nc3ccccc3SCC#N)CC2)c1.
What is the InChIKey of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is YHJGNAYBCPFVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-18-6-4-7-19(16-18)23(29)27-12-5-11-26(13-14-27)17-22(28)25-20-8-2-3-9-21(20)30-15-10-24/h2-4,6-9,16H,5,11-15,17H2,1H3,(H,25,28).
What are the key properties of N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide?
N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 422.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyanomethylsulfanyl)phenyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 37108728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).