(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol

C27H38Cl2N2OS — CID 70114666

IUPAC(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol
SMILESCCC[C@](C)(O)CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1
InChIInChI=1S/C27H38Cl2N2OS/c1-3-9-27(2,32)14-20-6-10-30(11-7-20)16-23-17-31(18-25(23)22-8-12-33-19-22)15-21-4-5-24(28)13-26(21)29/h4-5,8,12-13,19-20,23,25,32H,3,6-7,9-11,14-18H2,1-2H3/t23?,25?,27-/m0/s1
InChIKeyKNXXVUPWADLATI-ZOGOTRPCSA-N
MW509.59 g/mol
LogP6.92
Rot. Bonds9

About (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol

(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol (PubChem CID 70114666) has the molecular formula C27H38Cl2N2OS and a molecular weight of 509.59 g/mol. Its IUPAC name is (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol
PubChem CID70114666
Molecular FormulaC27H38Cl2N2OS
Molecular Weight509.59 g/mol
Exact Mass508.21
IUPAC Name(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol
SMILESCCC[C@](C)(O)CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1
InChIInChI=1S/C27H38Cl2N2OS/c1-3-9-27(2,32)14-20-6-10-30(11-7-20)16-23-17-31(18-25(23)22-8-12-33-19-22)15-21-4-5-24(28)13-26(21)29/h4-5,8,12-13,19-20,23,25,32H,3,6-7,9-11,14-18H2,1-2H3/t23?,25?,27-/m0/s1
InChIKeyKNXXVUPWADLATI-ZOGOTRPCSA-N
XLogP6.92
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol 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

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
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-cyclobutyl-2-[1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]ethanol
CID 10118200
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]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-4-[(2S)-2-fluoro-3-phenylpropyl]piperidine
CID 70210983
4-[(3,4-dichlorophenyl)methoxymethyl]-1-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine
CID 20694277
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-[(2R)-2-methoxy-3-phenylpropyl]piperidine
CID 20694284
8-[[(3S,4S)-1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]-3,3-dipropyl-1-oxa-8-azaspiro[4.5]decane-2-carboxylic acid
CID 154049999
(3S)-1-[(2,4-dichlorophenyl)methyl]-3-thiophen-3-ylpyrrolidine;4-(2-methoxy-2-methylpropyl)-1-methylpiperidine
CID 142082684

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol?
The IUPAC name of (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol (CID 70114666) is (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol.
What is the SMILES notation for (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol?
The canonical SMILES for (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol is CCC[C@](C)(O)CC1CCN(CC2CN(Cc3ccc(Cl)cc3Cl)CC2c2ccsc2)CC1.
What is the InChIKey of (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol?
The InChIKey is KNXXVUPWADLATI-ZOGOTRPCSA-N. The full InChI is InChI=1S/C27H38Cl2N2OS/c1-3-9-27(2,32)14-20-6-10-30(11-7-20)16-23-17-31(18-25(23)22-8-12-33-19-22)15-21-4-5-24(28)13-26(21)29/h4-5,8,12-13,19-20,23,25,32H,3,6-7,9-11,14-18H2,1-2H3/t23?,25?,27-/m0/s1.
What are the key properties of (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol?
(2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol has a molecular weight of 509.59 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[[1-[(2,4-dichlorophenyl)methyl]-4-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidin-4-yl]-2-methylpentan-2-ol is sourced from PubChem (CID 70114666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).