ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate

C20H24N2O4S — CID 19491133

IUPACethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(COc3cccc(C)c3)cs2)CC1
InChIInChI=1S/C20H24N2O4S/c1-3-25-20(24)22-9-7-21(8-10-22)19(23)18-12-16(14-27-18)13-26-17-6-4-5-15(2)11-17/h4-6,11-12,14H,3,7-10,13H2,1-2H3
InChIKeyDQTYQNLCGCACRC-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.55
Rot. Bonds5

About ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate (PubChem CID 19491133) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate
PubChem CID19491133
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Nameethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(COc3cccc(C)c3)cs2)CC1
InChIInChI=1S/C20H24N2O4S/c1-3-25-20(24)22-9-7-21(8-10-22)19(23)18-12-16(14-27-18)13-26-17-6-4-5-15(2)11-17/h4-6,11-12,14H,3,7-10,13H2,1-2H3
InChIKeyDQTYQNLCGCACRC-UHFFFAOYSA-N
XLogP3.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylpiperazin-1-yl)-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491068
ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate
CID 2976842
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491195
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19492851
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19492850
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491146
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
ethyl 1-[4-(naphthalen-2-yloxymethyl)thiophene-2-carbonyl]piperidine-4-carboxylate
CID 19498976
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19505569
[4-[(3-fluorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19493276
(4-benzylpiperazin-1-yl)-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471815
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate (CID 19491133) is ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(COc3cccc(C)c3)cs2)CC1.
What is the InChIKey of ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is DQTYQNLCGCACRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-3-25-20(24)22-9-7-21(8-10-22)19(23)18-12-16(14-27-18)13-26-17-6-4-5-15(2)11-17/h4-6,11-12,14H,3,7-10,13H2,1-2H3.
What are the key properties of ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-methylphenoxy)methyl]thiophene-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 19491133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).