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

C24H22FN3O3S2 — CID 174165844

IUPAC4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCCC(N)C3)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C24H22FN3O3S2/c1-33(30,31)19-8-6-15(7-9-19)23-20(16-4-5-17(13-26)21(25)11-16)12-22(32-23)24(29)28-10-2-3-18(27)14-28/h4-9,11-12,18H,2-3,10,14,27H2,1H3
InChIKeyJXHGQSWSODAUDL-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.06
Rot. Bonds4

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

4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174165844) has the molecular formula C24H22FN3O3S2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174165844
Molecular FormulaC24H22FN3O3S2
Molecular Weight483.59 g/mol
Exact Mass483.11
IUPAC Name4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESCS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCCC(N)C3)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C24H22FN3O3S2/c1-33(30,31)19-8-6-15(7-9-19)23-20(16-4-5-17(13-26)21(25)11-16)12-22(32-23)24(29)28-10-2-3-18(27)14-28/h4-9,11-12,18H,2-3,10,14,27H2,1H3
InChIKeyJXHGQSWSODAUDL-UHFFFAOYSA-N
XLogP4.06
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174165844) is 4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile is CS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCCC(N)C3)cc2-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is JXHGQSWSODAUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S2/c1-33(30,31)19-8-6-15(7-9-19)23-20(16-4-5-17(13-26)21(25)11-16)12-22(32-23)24(29)28-10-2-3-18(27)14-28/h4-9,11-12,18H,2-3,10,14,27H2,1H3.
What are the key properties of 4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 483.59 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).