1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone

C25H41N3OS — CID 29085541

IUPAC1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)cs1
InChIInChI=1S/C25H41N3OS/c1-21(29)25-16-23(20-30-25)18-27(15-14-26-11-5-2-6-12-26)17-22-8-7-13-28(19-22)24-9-3-4-10-24/h16,20,22,24H,2-15,17-19H2,1H3/t22-/m0/s1
InChIKeyLZZYWXVMNWOJHY-QFIPXVFZSA-N
MW431.69 g/mol
LogP4.89
Rot. Bonds9

About 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone

1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone (PubChem CID 29085541) has the molecular formula C25H41N3OS and a molecular weight of 431.69 g/mol. Its IUPAC name is 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone
PubChem CID29085541
Molecular FormulaC25H41N3OS
Molecular Weight431.69 g/mol
Exact Mass431.30
IUPAC Name1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)cs1
InChIInChI=1S/C25H41N3OS/c1-21(29)25-16-23(20-30-25)18-27(15-14-26-11-5-2-6-12-26)17-22-8-7-13-28(19-22)24-9-3-4-10-24/h16,20,22,24H,2-15,17-19H2,1H3/t22-/m0/s1
InChIKeyLZZYWXVMNWOJHY-QFIPXVFZSA-N
XLogP4.89
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.69
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

1-[3-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]phenyl]ethanone
CID 28822180
1-[4-[[(1-methylpiperidin-3-yl)methyl-(2-phenylethyl)amino]methyl]thiophen-2-yl]ethanone
CID 45222782
N-[[(3R)-1-cyclopentylpiperidin-3-yl]methyl]-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-2-piperidin-1-ylethanamine
CID 29209386
N-[[(3R)-1-cyclopentylpiperidin-3-yl]methyl]-N-[[5-(methoxymethyl)furan-2-yl]methyl]-2-piperidin-1-ylethanamine
CID 29188747
N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 24817642
ethyl 4-[[(1-cyclopentylpiperidin-3-yl)methyl-(2-piperidin-1-ylethyl)amino]methyl]-1H-pyrazole-5-carboxylate
CID 45199470
N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-2-piperidin-1-ylethanamine
CID 45239769
N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-methylsulfanyl-N-(2-piperidin-1-ylethyl)acetamide
CID 45186777
N-[[(3S)-1-cyclopentylpiperidin-3-yl]methyl]-N-(2-piperidin-1-ylethyl)furan-2-carboxamide
CID 26322525
1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
CID 29258603
N-[(1-cyclopentylpiperidin-3-yl)methyl]-2-ethyl-5-methyl-N-(2-piperidin-1-ylethyl)pyrazole-3-carboxamide
CID 45221726
1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
CID 29029788

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone (CID 29085541) is 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone is CC(=O)c1cc(CN(CCN2CCCCC2)C[C@@H]2CCCN(C3CCCC3)C2)cs1.
What is the InChIKey of 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone?
The InChIKey is LZZYWXVMNWOJHY-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H41N3OS/c1-21(29)25-16-23(20-30-25)18-27(15-14-26-11-5-2-6-12-26)17-22-8-7-13-28(19-22)24-9-3-4-10-24/h16,20,22,24H,2-15,17-19H2,1H3/t22-/m0/s1.
What are the key properties of 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone?
1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone has a molecular weight of 431.69 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[(3S)-1-cyclopentylpiperidin-3-yl]methyl-(2-piperidin-1-ylethyl)amino]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 29085541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).