4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C19H19N3O2S — CID 133442564

IUPAC4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCN(C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C19H19N3O2S/c1-14(23)15-3-4-16(12-20)18(11-15)21-6-2-7-22(9-8-21)19(24)17-5-10-25-13-17/h3-5,10-11,13H,2,6-9H2,1H3
InChIKeyWBXRMHZBKDGNAX-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.17
Rot. Bonds3

About 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile

4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 133442564) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID133442564
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCCN(C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C19H19N3O2S/c1-14(23)15-3-4-16(12-20)18(11-15)21-6-2-7-22(9-8-21)19(24)17-5-10-25-13-17/h3-5,10-11,13H,2,6-9H2,1H3
InChIKeyWBXRMHZBKDGNAX-UHFFFAOYSA-N
XLogP3.17
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
4-acetyl-2-[4-(2-methylpropanoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133457530
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
4-acetyl-2-[4-(2-cyanophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 133456181
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
1-[2-fluoro-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]phenyl]ethanone
CID 60521453
1,3-dimethyl-2,4-dioxo-6-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]pyrimidine-5-carbonitrile
CID 60521503
4-acetyl-2-(4-methylazepan-1-yl)benzonitrile
CID 133442969
4-acetyl-2-[4-(2-chlorophenyl)piperazin-1-yl]benzonitrile
CID 133465815
[4-(2-methylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 18111082
4-acetyl-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133457261
thiophen-3-yl-[4-[2-(trifluoromethylsulfonyl)phenyl]-1,4-diazepan-1-yl]methanone
CID 60521376

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 133442564) is 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCCN(C(=O)c3ccsc3)CC2)c1.
What is the InChIKey of 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is WBXRMHZBKDGNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-14(23)15-3-4-16(12-20)18(11-15)21-6-2-7-22(9-8-21)19(24)17-5-10-25-13-17/h3-5,10-11,13H,2,6-9H2,1H3.
What are the key properties of 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 353.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 133442564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).