(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine

C26H38Cl2N2OS — CID 142082684

IUPAC(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine
SMILESCOC(C)(C)CC1CCN(C)CC1.Clc1ccc(CN2CC[C@@H](c3ccsc3)C2)c(Cl)c1
InChIInChI=1S/C15H15Cl2NS.C11H23NO/c16-14-2-1-12(15(17)7-14)9-18-5-3-11(8-18)13-4-6-19-10-13;1-11(2,13-4)9-10-5-7-12(3)8-6-10/h1-2,4,6-7,10-11H,3,5,8-9H2;10H,5-9H2,1-4H3/t11-;/m1./s1
InChIKeyVQMXKRVUSRSOJP-RFVHGSKJSA-N
MW497.58 g/mol
LogP7.19
Rot. Bonds6

About (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine

(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine (PubChem CID 142082684) has the molecular formula C26H38Cl2N2OS and a molecular weight of 497.58 g/mol. Its IUPAC name is (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine
PubChem CID142082684
Molecular FormulaC26H38Cl2N2OS
Molecular Weight497.58 g/mol
Exact Mass496.21
IUPAC Name(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine
SMILESCOC(C)(C)CC1CCN(C)CC1.Clc1ccc(CN2CC[C@@H](c3ccsc3)C2)c(Cl)c1
InChIInChI=1S/C15H15Cl2NS.C11H23NO/c16-14-2-1-12(15(17)7-14)9-18-5-3-11(8-18)13-4-6-19-10-13;1-11(2,13-4)9-10-5-7-12(3)8-6-10/h1-2,4,6-7,10-11H,3,5,8-9H2;10H,5-9H2,1-4H3/t11-;/m1./s1
InChIKeyVQMXKRVUSRSOJP-RFVHGSKJSA-N
XLogP7.19
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-ethoxy-2-methylpropyl)piperidine
CID 10207684
3-[1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpropan-2-yl]oxypropan-1-ol
CID 18423435
(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol
CID 70114666
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidine;formaldehyde;3-methylthiophene
CID 142082667
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxypent-4-enyl]piperidine
CID 70118280
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-(2-methoxypentyl)piperidine
CID 10118310
4-[(2,4-dichlorophenyl)methoxymethyl]-1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 18364764
1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-methoxy-4-methylpentyl]piperidine
CID 70116945
1-[1-[(2,4-dichlorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922302
1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2R)-2-methoxy-3-phenylpropyl]piperidine
CID 20694284
4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 20694277
1-[[(3S,4R)-1-[(2,4-dichlorophenyl)methyl]-4-methylpyrrolidin-3-yl]methyl]-4-(2-ethyl-2-methoxybutyl)piperidine
CID 142082687

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine?
The IUPAC name of (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine (CID 142082684) is (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine.
What is the SMILES notation for (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine?
The canonical SMILES for (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine is COC(C)(C)CC1CCN(C)CC1.Clc1ccc(CN2CC[C@@H](c3ccsc3)C2)c(Cl)c1.
What is the InChIKey of (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine?
The InChIKey is VQMXKRVUSRSOJP-RFVHGSKJSA-N. The full InChI is InChI=1S/C15H15Cl2NS.C11H23NO/c16-14-2-1-12(15(17)7-14)9-18-5-3-11(8-18)13-4-6-19-10-13;1-11(2,13-4)9-10-5-7-12(3)8-6-10/h1-2,4,6-7,10-11H,3,5,8-9H2;10H,5-9H2,1-4H3/t11-;/m1./s1.
What are the key properties of (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine?
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine has a molecular weight of 497.58 g/mol, XLogP of 7.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine is sourced from PubChem (CID 142082684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).