1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol

C21H29ClN2O2S — CID 112814982

IUPAC1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C21H29ClN2O2S/c1-16(2)26-15-17(25)13-23-9-11-24(12-10-23)14-18-7-8-21(27-18)19-5-3-4-6-20(19)22/h3-8,16-17,25H,9-15H2,1-2H3
InChIKeyDZRQNACXECBZEN-UHFFFAOYSA-N
MW409.00 g/mol
LogP3.97
Rot. Bonds8

About 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol

1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 112814982) has the molecular formula C21H29ClN2O2S and a molecular weight of 409.00 g/mol. Its IUPAC name is 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
PubChem CID112814982
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.00 g/mol
Exact Mass408.16
IUPAC Name1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
SMILESCC(C)OCC(O)CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C21H29ClN2O2S/c1-16(2)26-15-17(25)13-23-9-11-24(12-10-23)14-18-7-8-21(27-18)19-5-3-4-6-20(19)22/h3-8,16-17,25H,9-15H2,1-2H3
InChIKeyDZRQNACXECBZEN-UHFFFAOYSA-N
XLogP3.97
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.00
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-benzylpiperazin-1-yl)-3-propan-2-yloxypropan-2-ol
CID 889732
1-[4-(2-chlorophenyl)piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 60635306
(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 35261539
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 3701376
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4880725
1-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 39998635
1-[4-[(6-chloro-3-pyridinyl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 111422245
1-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]pyrrolidine-3-carboxylic acid
CID 122036269
1-propan-2-yloxy-3-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]propan-2-ol
CID 3387508
N-[6-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-6-oxohexyl]acetamide
CID 39567477
1-propan-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3863720
1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 78827755

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol (CID 112814982) is 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1.
What is the InChIKey of 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
The InChIKey is DZRQNACXECBZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2S/c1-16(2)26-15-17(25)13-23-9-11-24(12-10-23)14-18-7-8-21(27-18)19-5-3-4-6-20(19)22/h3-8,16-17,25H,9-15H2,1-2H3.
What are the key properties of 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol?
1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 409.00 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 112814982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).