[4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone

C22H29ClN2O3S — CID 39951225

IUPAC[4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(OC[C@H](O)CN2CCN(C(=O)c3cccs3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C22H29ClN2O3S/c1-15(2)18-12-19(23)16(3)11-20(18)28-14-17(26)13-24-6-8-25(9-7-24)22(27)21-5-4-10-29-21/h4-5,10-12,15,17,26H,6-9,13-14H2,1-3H3/t17-/m1/s1
InChIKeyBIIZBFXASMUDAH-QGZVFWFLSA-N
MW437.01 g/mol
LogP4.03
Rot. Bonds7

About [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 39951225) has the molecular formula C22H29ClN2O3S and a molecular weight of 437.01 g/mol. Its IUPAC name is [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID39951225
Molecular FormulaC22H29ClN2O3S
Molecular Weight437.01 g/mol
Exact Mass436.16
IUPAC Name[4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1cc(OC[C@H](O)CN2CCN(C(=O)c3cccs3)CC2)c(C(C)C)cc1Cl
InChIInChI=1S/C22H29ClN2O3S/c1-15(2)18-12-19(23)16(3)11-20(18)28-14-17(26)13-24-6-8-25(9-7-24)22(27)21-5-4-10-29-21/h4-5,10-12,15,17,26H,6-9,13-14H2,1-3H3/t17-/m1/s1
InChIKeyBIIZBFXASMUDAH-QGZVFWFLSA-N
XLogP4.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.01
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-3-[4-(2-ethoxyphenyl)piperazin-1-yl]propan-2-ol
CID 3947171
[4-(2-hydroxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 82120170
ethyl 4-[2-hydroxy-3-[4-(thiophene-2-carbonyl)piperazin-1-yl]propoxy]benzoate
CID 55462369
[4-[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 16730886
2-(4-chloro-2-methoxy-5-methylanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 39964978
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110801945
[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 86977989
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 3144428
[4-[3-(2-chlorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 112845209
[4-(2-methyl-6-propan-2-ylphenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113076408
cyclopropyl-[4-[(2S)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]piperazin-1-yl]methanone
CID 2535934
[4-[(2S)-2-[4-[(2S)-butan-2-yl]phenyl]-2-hydroxyethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 8005079

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 39951225) is [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1cc(OC[C@H](O)CN2CCN(C(=O)c3cccs3)CC2)c(C(C)C)cc1Cl.
What is the InChIKey of [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BIIZBFXASMUDAH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H29ClN2O3S/c1-15(2)18-12-19(23)16(3)11-20(18)28-14-17(26)13-24-6-8-25(9-7-24)22(27)21-5-4-10-29-21/h4-5,10-12,15,17,26H,6-9,13-14H2,1-3H3/t17-/m1/s1.
What are the key properties of [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 437.01 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-3-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 39951225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).