(3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one

C23H27N3O2S — CID 125434109

IUPAC(3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
SMILESO=C(C[C@H](c1ccsc1)n1cccc1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c27-23(18-22(20-8-17-29-19-20)25-9-4-5-10-25)26-13-11-24(12-14-26)15-16-28-21-6-2-1-3-7-21/h1-10,17,19,22H,11-16,18H2/t22-/m1/s1
InChIKeyLIMGMGXONASTDK-JOCHJYFZSA-N
MW409.56 g/mol
LogP3.75
Rot. Bonds8

About (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one

(3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one (PubChem CID 125434109) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name(3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
PubChem CID125434109
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name(3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
SMILESO=C(C[C@H](c1ccsc1)n1cccc1)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C23H27N3O2S/c27-23(18-22(20-8-17-29-19-20)25-9-4-5-10-25)26-13-11-24(12-14-26)15-16-28-21-6-2-1-3-7-21/h1-10,17,19,22H,11-16,18H2/t22-/m1/s1
InChIKeyLIMGMGXONASTDK-JOCHJYFZSA-N
XLogP3.75
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one with MolForge

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Related Compounds

1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 86978435
N-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]thiophene-3-carboxamide
CID 18114940
(3S)-3-pyrrol-1-yl-3-thiophen-3-yl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 125432884
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]pyridin-2-one
CID 78863276
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one
CID 128963577
1-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl]pyridin-2-one
CID 86977371
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110638111
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
1-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110638149
1-[4-(2-phenoxyethyl)piperazin-1-yl]-2-propan-2-ylsulfanylethanone
CID 91788757
4,4,4-trifluoro-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 70730336
1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 113074785

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
The IUPAC name of (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one (CID 125434109) is (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one is O=C(C[C@H](c1ccsc1)n1cccc1)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
The InChIKey is LIMGMGXONASTDK-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-23(18-22(20-8-17-29-19-20)25-9-4-5-10-25)26-13-11-24(12-14-26)15-16-28-21-6-2-1-3-7-21/h1-10,17,19,22H,11-16,18H2/t22-/m1/s1.
What are the key properties of (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one?
(3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one has a molecular weight of 409.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 125434109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).