piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone

C26H30N2OS — CID 123977791

IUPACpiperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone
SMILESO=C(c1cccc(CNCCCc2ccccc2-c2ccsc2)c1)N1CCCCC1
InChIInChI=1S/C26H30N2OS/c29-26(28-15-4-1-5-16-28)23-10-6-8-21(18-23)19-27-14-7-11-22-9-2-3-12-25(22)24-13-17-30-20-24/h2-3,6,8-10,12-13,17-18,20,27H,1,4-5,7,11,14-16,19H2
InChIKeyQMWFTTKUBMAYLF-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.76
Rot. Bonds8

About piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone

piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone (PubChem CID 123977791) has the molecular formula C26H30N2OS and a molecular weight of 418.61 g/mol. Its IUPAC name is piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone
PubChem CID123977791
Molecular FormulaC26H30N2OS
Molecular Weight418.61 g/mol
Exact Mass418.21
IUPAC Namepiperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone
SMILESO=C(c1cccc(CNCCCc2ccccc2-c2ccsc2)c1)N1CCCCC1
InChIInChI=1S/C26H30N2OS/c29-26(28-15-4-1-5-16-28)23-10-6-8-21(18-23)19-27-14-7-11-22-9-2-3-12-25(22)24-13-17-30-20-24/h2-3,6,8-10,12-13,17-18,20,27H,1,4-5,7,11,14-16,19H2
InChIKeyQMWFTTKUBMAYLF-UHFFFAOYSA-N
XLogP5.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 55693142
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzamide
CID 109052025
[3-[(2-ethylanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 84558036
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
2-phenyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 55906378
[3-[[2-(N-methyl-2-propan-2-yloxyanilino)ethylamino]methyl]phenyl]-piperidin-1-ylmethanone
CID 11189054
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
N-[2-(2-fluorophenyl)ethyl]-3-(piperidine-1-carbonyl)benzamide
CID 109052000
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone?
The IUPAC name of piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone (CID 123977791) is piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone.
What is the SMILES notation for piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone?
The canonical SMILES for piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone is O=C(c1cccc(CNCCCc2ccccc2-c2ccsc2)c1)N1CCCCC1.
What is the InChIKey of piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone?
The InChIKey is QMWFTTKUBMAYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2OS/c29-26(28-15-4-1-5-16-28)23-10-6-8-21(18-23)19-27-14-7-11-22-9-2-3-12-25(22)24-13-17-30-20-24/h2-3,6,8-10,12-13,17-18,20,27H,1,4-5,7,11,14-16,19H2.
What are the key properties of piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone?
piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone has a molecular weight of 418.61 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[3-[[3-(2-thiophen-3-ylphenyl)propylamino]methyl]phenyl]methanone is sourced from PubChem (CID 123977791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).