ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C18H29N3O2S — CID 45243433

IUPACethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3sccc3C)C2)CC1
InChIInChI=1S/C18H29N3O2S/c1-3-23-18(22)21-10-8-20(9-11-21)16-5-4-7-19(13-16)14-17-15(2)6-12-24-17/h6,12,16H,3-5,7-11,13-14H2,1-2H3
InChIKeyKMSHCJCRAFEJFD-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.80
Rot. Bonds4

About ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 45243433) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID45243433
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Nameethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CCCN(Cc3sccc3C)C2)CC1
InChIInChI=1S/C18H29N3O2S/c1-3-23-18(22)21-10-8-20(9-11-21)16-5-4-7-19(13-16)14-17-15(2)6-12-24-17/h6,12,16H,3-5,7-11,13-14H2,1-2H3
InChIKeyKMSHCJCRAFEJFD-UHFFFAOYSA-N
XLogP2.80
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 45243433) is ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CCCN(Cc3sccc3C)C2)CC1.
What is the InChIKey of ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is KMSHCJCRAFEJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-3-23-18(22)21-10-8-20(9-11-21)16-5-4-7-19(13-16)14-17-15(2)6-12-24-17/h6,12,16H,3-5,7-11,13-14H2,1-2H3.
What are the key properties of ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 351.52 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 45243433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).