2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide

C21H25N5O2S — CID 55498283

IUPAC2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)NC(=O)NCc3cccs3)CC2)cc1
InChIInChI=1S/C21H25N5O2S/c22-13-17-4-6-18(7-5-17)15-25-8-2-9-26(11-10-25)16-20(27)24-21(28)23-14-19-3-1-12-29-19/h1,3-7,12H,2,8-11,14-16H2,(H2,23,24,27,28)
InChIKeyNERXNMOJAYTWKE-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.15
Rot. Bonds6

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

2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (PubChem CID 55498283) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
PubChem CID55498283
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESN#Cc1ccc(CN2CCCN(CC(=O)NC(=O)NCc3cccs3)CC2)cc1
InChIInChI=1S/C21H25N5O2S/c22-13-17-4-6-18(7-5-17)15-25-8-2-9-26(11-10-25)16-20(27)24-21(28)23-14-19-3-1-12-29-19/h1,3-7,12H,2,8-11,14-16H2,(H2,23,24,27,28)
InChIKeyNERXNMOJAYTWKE-UHFFFAOYSA-N
XLogP2.15
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide with MolForge

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 4-(pyrrolidin-1-ylmethyl)benzoate
CID 9473607
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 30733019
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 112798567
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 86928319
ethyl 4-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]piperazine-1-carboxylate
CID 9431083
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24507149
2-(3-hydroxypiperidin-1-yl)-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 47012786
2-[(3R)-3-methylpiperidin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 9275407
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(3-phenylpropyl)acetamide
CID 29477129
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 9248959
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 55498848
N-(4-bromophenyl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 16598170

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (CID 55498283) is 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide is N#Cc1ccc(CN2CCCN(CC(=O)NC(=O)NCc3cccs3)CC2)cc1.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The InChIKey is NERXNMOJAYTWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c22-13-17-4-6-18(7-5-17)15-25-8-2-9-26(11-10-25)16-20(27)24-21(28)23-14-19-3-1-12-29-19/h1,3-7,12H,2,8-11,14-16H2,(H2,23,24,27,28).
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide has a molecular weight of 411.53 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 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-(thiophen-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 55498283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).