[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone

C25H24N2OS — CID 22266041

IUPAC[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cc(C#Cc4ccccc4)cs3)CC2)c1
InChIInChI=1S/C25H24N2OS/c26-17-20-7-4-8-23(15-20)22-11-13-27(14-12-22)25(28)24-16-21(18-29-24)10-9-19-5-2-1-3-6-19/h1-8,15-16,18,22H,11-14,17,26H2
InChIKeyPRVGCYDTMTVYPA-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.63
Rot. Bonds3

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone (PubChem CID 22266041) has the molecular formula C25H24N2OS and a molecular weight of 400.55 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone
PubChem CID22266041
Molecular FormulaC25H24N2OS
Molecular Weight400.55 g/mol
Exact Mass400.16
IUPAC Name[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone
SMILESNCc1cccc(C2CCN(C(=O)c3cc(C#Cc4ccccc4)cs3)CC2)c1
InChIInChI=1S/C25H24N2OS/c26-17-20-7-4-8-23(15-20)22-11-13-27(14-12-22)25(28)24-16-21(18-29-24)10-9-19-5-2-1-3-6-19/h1-8,15-16,18,22H,11-14,17,26H2
InChIKeyPRVGCYDTMTVYPA-UHFFFAOYSA-N
XLogP4.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 23587399
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid
CID 10143021
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 23587319
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[5-[2-(3-fluorophenyl)ethynyl]furan-2-yl]methanone
CID 57403766
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;hydrochloride
CID 22266117

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone?
The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone (CID 22266041) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone is NCc1cccc(C2CCN(C(=O)c3cc(C#Cc4ccccc4)cs3)CC2)c1.
What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone?
The InChIKey is PRVGCYDTMTVYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2OS/c26-17-20-7-4-8-23(15-20)22-11-13-27(14-12-22)25(28)24-16-21(18-29-24)10-9-19-5-2-1-3-6-19/h1-8,15-16,18,22H,11-14,17,26H2.
What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone?
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone has a molecular weight of 400.55 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[4-(2-phenylethynyl)thiophen-2-yl]methanone is sourced from PubChem (CID 22266041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).