6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

C22H22N4OS — CID 133342867

IUPAC6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESCc1cc(C)c2ncc(C#N)c(N3CCCN(C(=O)c4cccs4)CC3)c2c1
InChIInChI=1S/C22H22N4OS/c1-15-11-16(2)20-18(12-15)21(17(13-23)14-24-20)25-6-4-7-26(9-8-25)22(27)19-5-3-10-28-19/h3,5,10-12,14H,4,6-9H2,1-2H3
InChIKeyUFKDFIRGVAOUDX-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.14
Rot. Bonds2

About 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (PubChem CID 133342867) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
PubChem CID133342867
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESCc1cc(C)c2ncc(C#N)c(N3CCCN(C(=O)c4cccs4)CC3)c2c1
InChIInChI=1S/C22H22N4OS/c1-15-11-16(2)20-18(12-15)21(17(13-23)14-24-20)25-6-4-7-26(9-8-25)22(27)19-5-3-10-28-19/h3,5,10-12,14H,4,6-9H2,1-2H3
InChIKeyUFKDFIRGVAOUDX-UHFFFAOYSA-N
XLogP4.14
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile with MolForge

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Related Compounds

6-fluoro-4-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-8-methylquinoline-3-carbonitrile
CID 133306222
4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-6,8-dimethylquinoline-3-carbonitrile
CID 133310643
6-fluoro-4-[4-(3-fluorobenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133310198
N-[1-(3-cyano-6-fluoro-8-methylquinolin-4-yl)piperidin-4-yl]-N-propylthiophene-2-carboxamide
CID 133386277
6-fluoro-4-[4-(3-methoxybenzoyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133316583
[4-(2,3,5,6-tetrafluoro-4-pyridinyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 133372675
3,5-difluoro-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 51101924
6-fluoro-4-[4-(2-methoxyacetyl)piperazin-1-yl]-8-methylquinoline-3-carbonitrile
CID 133318000
N-(4-methylphenyl)-6-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 133302669
2,6-dimethyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 133396446
4-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
CID 133306262
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (CID 133342867) is 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is Cc1cc(C)c2ncc(C#N)c(N3CCCN(C(=O)c4cccs4)CC3)c2c1.
What is the InChIKey of 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The InChIKey is UFKDFIRGVAOUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-15-11-16(2)20-18(12-15)21(17(13-23)14-24-20)25-6-4-7-26(9-8-25)22(27)19-5-3-10-28-19/h3,5,10-12,14H,4,6-9H2,1-2H3.
What are the key properties of 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile has a molecular weight of 390.51 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 133342867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).