4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile

C26H22N4OS — CID 55720795

IUPAC4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C26H22N4OS/c27-18-19-8-10-20(11-9-19)29-12-4-13-30(15-14-29)26(31)22-17-24(25-7-3-16-32-25)28-23-6-2-1-5-21(22)23/h1-3,5-11,16-17H,4,12-15H2
InChIKeyIEZVTZQMCDAVOQ-UHFFFAOYSA-N
MW438.56 g/mol
LogP5.19
Rot. Bonds3

About 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55720795) has the molecular formula C26H22N4OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID55720795
Molecular FormulaC26H22N4OS
Molecular Weight438.56 g/mol
Exact Mass438.15
IUPAC Name4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C26H22N4OS/c27-18-19-8-10-20(11-9-19)29-12-4-13-30(15-14-29)26(31)22-17-24(25-7-3-16-32-25)28-23-6-2-1-5-21(22)23/h1-3,5-11,16-17H,4,12-15H2
InChIKeyIEZVTZQMCDAVOQ-UHFFFAOYSA-N
XLogP5.19
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-fluorophenyl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 4584269
cyclobutyl-[4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazin-1-yl]methanone
CID 56510738
ethyl 4-(2-thiophen-2-ylquinoline-4-carbonyl)piperazine-1-carboxylate
CID 35508684
[4-(methylamino)piperidin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 119559767
[4-(methylamino)piperidin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone;dihydrochloride
CID 119559766
[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 43981742
[4-(4-fluorophenyl)piperazin-1-yl]-[2-(5-methylthiophen-2-yl)quinolin-4-yl]methanone
CID 1022891
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 42470155
4-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55715908
[2-(5-methylthiophen-2-yl)quinolin-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2931335
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 55532752
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2-thiophen-2-ylquinolin-4-yl)methanone
CID 119621650

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile (CID 55720795) is 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3cc(-c4cccs4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is IEZVTZQMCDAVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4OS/c27-18-19-8-10-20(11-9-19)29-12-4-13-30(15-14-29)26(31)22-17-24(25-7-3-16-32-25)28-23-6-2-1-5-21(22)23/h1-3,5-11,16-17H,4,12-15H2.
What are the key properties of 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 438.56 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55720795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).