4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile

C23H23FN6OS — CID 174166644

IUPAC4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCCC(N)C3)sc2-c2ccc(NN)c(N)c2)cc1F
InChIInChI=1S/C23H23FN6OS/c24-18-8-13(3-4-15(18)11-25)17-10-21(23(31)30-7-1-2-16(26)12-30)32-22(17)14-5-6-20(29-28)19(27)9-14/h3-6,8-10,16,29H,1-2,7,12,26-28H2
InChIKeyHCQDTOLPLOATEO-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.52
Rot. Bonds4

About 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile

4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174166644) has the molecular formula C23H23FN6OS and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174166644
Molecular FormulaC23H23FN6OS
Molecular Weight450.54 g/mol
Exact Mass450.16
IUPAC Name4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2cc(C(=O)N3CCCC(N)C3)sc2-c2ccc(NN)c(N)c2)cc1F
InChIInChI=1S/C23H23FN6OS/c24-18-8-13(3-4-15(18)11-25)17-10-21(23(31)30-7-1-2-16(26)12-30)32-22(17)14-5-6-20(29-28)19(27)9-14/h3-6,8-10,16,29H,1-2,7,12,26-28H2
InChIKeyHCQDTOLPLOATEO-UHFFFAOYSA-N
XLogP3.52
TPSA134.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-pyrazolo[1,5-a]pyridin-5-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 171990542
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1,2-benzoxazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166015
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832
4-[2-[5-amino-2,3-difluoro-4-[(1-hydroxycyclobutyl)methylamino]phenyl]-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166034
4-[5-(3-aminopiperidine-1-carbonyl)-2-(1,2-dihydropyrazolo[1,5-a]pyridin-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174168737
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-imidazo[1,2-b]pyridazin-6-ylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166021
4-[5-(3-aminoazetidine-1-carbonyl)-2-(3-fluoro-4-methoxyphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165797
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[2-(oxolan-3-yl)indazol-5-yl]thiophen-3-yl]-2-fluorobenzonitrile
CID 171990539
tert-butyl N-[(3R)-1-[4-(4-cyano-3-fluorophenyl)-5-[3-fluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 171735170
tert-butyl N-[(3R)-1-[5-(2-amino-4-pyridinyl)-4-(4-cyano-3-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]carbamate
CID 174166137

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174166644) is 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2cc(C(=O)N3CCCC(N)C3)sc2-c2ccc(NN)c(N)c2)cc1F.
What is the InChIKey of 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is HCQDTOLPLOATEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6OS/c24-18-8-13(3-4-15(18)11-25)17-10-21(23(31)30-7-1-2-16(26)12-30)32-22(17)14-5-6-20(29-28)19(27)9-14/h3-6,8-10,16,29H,1-2,7,12,26-28H2.
What are the key properties of 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 450.54 g/mol, XLogP of 3.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-amino-4-hydrazinylphenyl)-5-(3-aminopiperidine-1-carbonyl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174166644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).