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

C23H26N4O2S — CID 55715816

IUPAC4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)C3CCCN(C(=O)c4cccs4)C3)CC2)cc1
InChIInChI=1S/C23H26N4O2S/c24-16-18-6-8-20(9-7-18)25-11-3-12-26(14-13-25)22(28)19-4-1-10-27(17-19)23(29)21-5-2-15-30-21/h2,5-9,15,19H,1,3-4,10-14,17H2
InChIKeyAKTANVZGVKBQNJ-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.21
Rot. Bonds3

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

4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55715816) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55715816
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)C3CCCN(C(=O)c4cccs4)C3)CC2)cc1
InChIInChI=1S/C23H26N4O2S/c24-16-18-6-8-20(9-7-18)25-11-3-12-26(14-13-25)22(28)19-4-1-10-27(17-19)23(29)21-5-2-15-30-21/h2,5-9,15,19H,1,3-4,10-14,17H2
InChIKeyAKTANVZGVKBQNJ-UHFFFAOYSA-N
XLogP3.21
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile with MolForge

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Related Compounds

N-[1-(4-cyanophenyl)piperidin-4-yl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 86868702
[4-(2-hydroxyphenyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 43053394
4-[4-[1-(3,4-dichlorobenzoyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720933
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 25348569
(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510999
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
N-[1-(4-cyanophenyl)ethyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 134035121
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3R)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390032
[4-(4-fluorobenzoyl)piperazin-1-yl]-[(3S)-1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 38390036
piperidin-1-yl-[1-(thiophene-2-carbonyl)azetidin-3-yl]methanone
CID 90510983
[4-(2-methylpropyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 134034140
[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-3-yl]methanone
CID 46465219

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55715816) is 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)C3CCCN(C(=O)c4cccs4)C3)CC2)cc1.
What is the InChIKey of 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is AKTANVZGVKBQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c24-16-18-6-8-20(9-7-18)25-11-3-12-26(14-13-25)22(28)19-4-1-10-27(17-19)23(29)21-5-2-15-30-21/h2,5-9,15,19H,1,3-4,10-14,17H2.
What are the key properties of 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 422.55 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55715816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).