1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol

C21H29ClN2O2S — CID 4880725

IUPAC1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccccc1OCC(O)CN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C21H29ClN2O2S/c1-16(2)19-5-3-4-6-20(19)26-15-17(25)13-23-9-11-24(12-10-23)14-18-7-8-21(22)27-18/h3-8,16-17,25H,9-15H2,1-2H3
InChIKeyLTIQXNWQFWRYDQ-UHFFFAOYSA-N
MW409.00 g/mol
LogP4.08
Rot. Bonds8

About 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol

1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol (PubChem CID 4880725) has the molecular formula C21H29ClN2O2S and a molecular weight of 409.00 g/mol. Its IUPAC name is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
PubChem CID4880725
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.00 g/mol
Exact Mass408.16
IUPAC Name1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
SMILESCC(C)c1ccccc1OCC(O)CN1CCN(Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C21H29ClN2O2S/c1-16(2)19-5-3-4-6-20(19)26-15-17(25)13-23-9-11-24(12-10-23)14-18-7-8-21(22)27-18/h3-8,16-17,25H,9-15H2,1-2H3
InChIKeyLTIQXNWQFWRYDQ-UHFFFAOYSA-N
XLogP4.08
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 ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-(2-propan-2-ylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3488317
(2R)-1-(4-benzhydrylpiperazin-1-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 93020853
1-[4-(cyclopropylmethyl)piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 110898165
(2S)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2S)-butan-2-yl]phenoxy]propan-2-ol
CID 30687450
(2R)-1-(4-benzylpiperazin-1-yl)-3-[2-[(2R)-butan-2-yl]phenoxy]propan-2-ol
CID 30687421
cyclopropyl-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]methanone
CID 2535934
1-(2-propan-2-ylphenoxy)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898544
(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 7125674
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(2-propan-2-ylphenoxy)propan-2-ol
CID 4877000
(2S)-1-(4-methylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol
CID 7165470
1-(4-ethylpiperazin-1-yl)-3-[2-(2-propan-2-ylphenoxy)ethoxy]propan-2-ol;dihydrochloride
CID 16807106
1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 112814982

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol (CID 4880725) is 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol is CC(C)c1ccccc1OCC(O)CN1CCN(Cc2ccc(Cl)s2)CC1.
What is the InChIKey of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is LTIQXNWQFWRYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2S/c1-16(2)19-5-3-4-6-20(19)26-15-17(25)13-23-9-11-24(12-10-23)14-18-7-8-21(22)27-18/h3-8,16-17,25H,9-15H2,1-2H3.
What are the key properties of 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol?
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 409.00 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(2-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 4880725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).