ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate

C20H31N3O3S — CID 45182917

IUPACethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)CCCc3cccs3)C2)CC1
InChIInChI=1S/C20H31N3O3S/c1-2-26-20(25)22-13-11-21(12-14-22)17-6-4-10-23(16-17)19(24)9-3-7-18-8-5-15-27-18/h5,8,15,17H,2-4,6-7,9-14,16H2,1H3
InChIKeyVMHOJYKLPOMKPY-UHFFFAOYSA-N
MW393.55 g/mol
LogP2.84
Rot. Bonds6

About ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45182917) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45182917
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Nameethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(C(=O)CCCc3cccs3)C2)CC1
InChIInChI=1S/C20H31N3O3S/c1-2-26-20(25)22-13-11-21(12-14-22)17-6-4-10-23(16-17)19(24)9-3-7-18-8-5-15-27-18/h5,8,15,17H,2-4,6-7,9-14,16H2,1H3
InChIKeyVMHOJYKLPOMKPY-UHFFFAOYSA-N
XLogP2.84
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Methylpiperazin-1-yl)-4-(thiophen-2-yl)butan-1-one
CID 60634783
Ethyl 4-(2-thiophen-2-ylacetyl)piperazine-1-carboxylate
CID 762661
1-[4-(1-Methylpiperidin-3-yl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butan-1-one
CID 71976315
2-(2-Methoxyethyl)-8-[4-(2-thienyl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72860662
1-(4-Cyclohexylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 162676750
Ethyl 4-(2-(thiophen-2-yl)cyclopropanecarbonyl)piperazine-1-carboxylate
CID 45588024
Ethyl 4-(2-(4-(thiophen-2-yl)piperidin-1-yl)acetyl)piperazine-1-carboxylate
CID 71801932
1-(4-Methylpiperazin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 39910389
1-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-3-(5-methylthiophen-2-yl)propan-1-one
CID 164633239
N-methyl-4-thiophen-2-yl-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]butanamide
CID 137995201
1-[4-Ethyl-2-(morpholine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylethanone
CID 24733172
Ethyl 4-[1-(thiophen-2-yl)cyclopentanecarbonyl]piperazine-1-carboxylate
CID 42435345

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate (CID 45182917) is ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(C(=O)CCCc3cccs3)C2)CC1.
What is the InChIKey of ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is VMHOJYKLPOMKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-2-26-20(25)22-13-11-21(12-14-22)17-6-4-10-23(16-17)19(24)9-3-7-18-8-5-15-27-18/h5,8,15,17H,2-4,6-7,9-14,16H2,1H3.
What are the key properties of ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 393.55 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45182917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).