3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile

C20H21N3O2S — CID 110798444

IUPAC3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(C(=O)CCc3cccs3)CC2)c1
InChIInChI=1S/C20H21N3O2S/c21-15-16-4-1-5-17(14-16)20(25)23-10-3-9-22(11-12-23)19(24)8-7-18-6-2-13-26-18/h1-2,4-6,13-14H,3,7-12H2
InChIKeyHPQGADHMIJDGBW-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.93
Rot. Bonds4

About 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile

3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile (PubChem CID 110798444) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile
PubChem CID110798444
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile
SMILESN#Cc1cccc(C(=O)N2CCCN(C(=O)CCc3cccs3)CC2)c1
InChIInChI=1S/C20H21N3O2S/c21-15-16-4-1-5-17(14-16)20(25)23-10-3-9-22(11-12-23)19(24)8-7-18-6-2-13-26-18/h1-2,4-6,13-14H,3,7-12H2
InChIKeyHPQGADHMIJDGBW-UHFFFAOYSA-N
XLogP2.93
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
methyl 4-[4-(3-cyanobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817851
3-(4-propanoylpiperazine-1-carbonyl)benzonitrile
CID 110817109
3-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]benzonitrile
CID 110798451
3-(4-ethylpiperazine-1-carbonyl)benzonitrile
CID 24705245
3-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63308703
3-[4-(2-chloroethyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 63394832
1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110809228
3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzonitrile
CID 110817697
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110799345
6-[4-(4-thiophen-2-ylbutanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 138809073

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The IUPAC name of 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile (CID 110798444) is 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The canonical SMILES for 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile is N#Cc1cccc(C(=O)N2CCCN(C(=O)CCc3cccs3)CC2)c1.
What is the InChIKey of 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile?
The InChIKey is HPQGADHMIJDGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S/c21-15-16-4-1-5-17(14-16)20(25)23-10-3-9-22(11-12-23)19(24)8-7-18-6-2-13-26-18/h1-2,4-6,13-14H,3,7-12H2.
What are the key properties of 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile?
3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile has a molecular weight of 367.47 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-thiophen-2-ylpropanoyl)-1,4-diazepane-1-carbonyl]benzonitrile is sourced from PubChem (CID 110798444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).