4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile

C28H25N3OS — CID 164853252

IUPAC4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3sc(C(=O)N4CCC[C@@H](N)C4)cc3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H25N3OS/c1-18-4-8-20(9-5-18)25-15-26-22(13-24(25)21-10-6-19(16-29)7-11-21)14-27(33-26)28(32)31-12-2-3-23(30)17-31/h4-11,13-15,23H,2-3,12,17,30H2,1H3/t23-/m1/s1
InChIKeyGNWLJWQUQFOTBY-HSZRJFAPSA-N
MW451.60 g/mol
LogP5.98
Rot. Bonds3

About 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile

4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile (PubChem CID 164853252) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol. Its IUPAC name is 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile
PubChem CID164853252
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC Name4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile
SMILESCc1ccc(-c2cc3sc(C(=O)N4CCC[C@@H](N)C4)cc3cc2-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C28H25N3OS/c1-18-4-8-20(9-5-18)25-15-26-22(13-24(25)21-10-6-19(16-29)7-11-21)14-27(33-26)28(32)31-12-2-3-23(30)17-31/h4-11,13-15,23H,2-3,12,17,30H2,1H3/t23-/m1/s1
InChIKeyGNWLJWQUQFOTBY-HSZRJFAPSA-N
XLogP5.98
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(3S)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1H-indol-5-yl]benzonitrile
CID 164853233
4-[5-(3-aminopiperidine-1-carbonyl)-1-(2-hydroxyethyl)-2-(4-methoxyphenyl)pyrrol-3-yl]benzonitrile
CID 135326414
4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-5-(1-methylbenzimidazol-5-yl)-1,3-thiazol-4-yl]benzonitrile
CID 118633010
[(3R)-3-aminopyrrolidin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 119409997
4-[5-(3-aminopiperidine-1-carbonyl)-2-(4-methylsulfonylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165844
4-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methylphenyl)pyrazol-5-yl]benzonitrile
CID 138473561
4-[3-[[(3R)-3-aminopiperidin-1-yl]methyl]-6-(4-methylphenyl)-1-benzofuran-5-yl]benzonitrile
CID 164619308
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-methylindazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165832
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-hydroxyethyl)-2-(4-methylphenyl)pyrrol-3-yl]-2-fluorobenzonitrile
CID 135326461
(3-aminopiperidin-1-yl)-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)methanone
CID 119378461
4-[5-(3-aminopiperidine-1-carbonyl)-2-(2-amino-4-pyridinyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174165826
(3-aminopiperidin-1-yl)-[5-(4-fluorophenyl)thiophen-2-yl]methanone;hydrochloride
CID 119377231

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile?
The IUPAC name of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile (CID 164853252) is 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile is Cc1ccc(-c2cc3sc(C(=O)N4CCC[C@@H](N)C4)cc3cc2-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile?
The InChIKey is GNWLJWQUQFOTBY-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H25N3OS/c1-18-4-8-20(9-5-18)25-15-26-22(13-24(25)21-10-6-19(16-29)7-11-21)14-27(33-26)28(32)31-12-2-3-23(30)17-31/h4-11,13-15,23H,2-3,12,17,30H2,1H3/t23-/m1/s1.
What are the key properties of 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile?
4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile has a molecular weight of 451.60 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3R)-3-aminopiperidine-1-carbonyl]-6-(4-methylphenyl)-1-benzothiophen-5-yl]benzonitrile is sourced from PubChem (CID 164853252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).