2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

C25H31N5O3S — CID 16598180

IUPAC2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c26-18-21-4-6-22(7-5-21)19-28-12-3-13-29(17-16-28)20-25(31)27-23-8-10-24(11-9-23)34(32,33)30-14-1-2-15-30/h4-11H,1-3,12-17,19-20H2,(H,27,31)
InChIKeyVNBZGQDYNQXHQD-UHFFFAOYSA-N
MW481.62 g/mol
LogP2.49
Rot. Bonds7

About 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 16598180) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID16598180
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c26-18-21-4-6-22(7-5-21)19-28-12-3-13-29(17-16-28)20-25(31)27-23-8-10-24(11-9-23)34(32,33)30-14-1-2-15-30/h4-11H,1-3,12-17,19-20H2,(H,27,31)
InChIKeyVNBZGQDYNQXHQD-UHFFFAOYSA-N
XLogP2.49
TPSA96.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170
N-(4-cyanophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 112769574
N-(4-cyanophenyl)-2-piperidin-1-ylacetamide
CID 2697414
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 16598193
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4818491
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
2-(4-benzylpiperazin-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3229482
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527
4-[(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)methyl]benzonitrile
CID 134017714
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
4-[[4-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 43003153

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 16598180) is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is VNBZGQDYNQXHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c26-18-21-4-6-22(7-5-21)19-28-12-3-13-29(17-16-28)20-25(31)27-23-8-10-24(11-9-23)34(32,33)30-14-1-2-15-30/h4-11H,1-3,12-17,19-20H2,(H,27,31).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 481.62 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 16598180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).