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

C13H20N2O2S — CID 6456281

IUPACethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2sccc2C)CC1
InChIInChI=1S/C13H20N2O2S/c1-3-17-13(16)15-7-5-14(6-8-15)10-12-11(2)4-9-18-12/h4,9H,3,5-8,10H2,1-2H3
InChIKeyYVOHJQDZTQKUOX-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.33
Rot. Bonds3

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

ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 6456281) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate
PubChem CID6456281
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Nameethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2sccc2C)CC1
InChIInChI=1S/C13H20N2O2S/c1-3-17-13(16)15-7-5-14(6-8-15)10-12-11(2)4-9-18-12/h4,9H,3,5-8,10H2,1-2H3
InChIKeyYVOHJQDZTQKUOX-UHFFFAOYSA-N
XLogP2.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-(thiophen-2-yl)piperazine-1-carboxylate
CID 2771741
Ethyl 4-(2-thienylmethyl)-1-piperazinecarboxylate
CID 783744
Ethyl 4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 2123310
Piperazinium, 4-carboxy-1-methyl-1-(2-thenyl)-, chloride, ethyl ester
CID 3065860
tert-butyl 4H,5H,6H,7H-thieno[3,2-c]pyridine-5-carboxylate
CID 18377286
Tert-butyl (1-(thiophen-2-ylmethyl)piperidin-3-yl)carbamate
CID 46785877
1-isopropyl-N-(2-methoxyethyl)-N-[(3-methyl-2-thienyl)methyl]piperidine-4-carboxamide
CID 50976231
(1-methylpiperidin-4-yl)methyl N-[(3-methylthiophen-2-yl)methyl]carbamate
CID 172437935
1-Methyl-4-[(3-methylthiophen-2-yl)methyl]piperazine
CID 763355
4-[(3-Methyl-2-thienyl)methyl]morpholine
CID 782873
tert-butyl 4-(aminomethyl)-4H,5H,6H,7H-thieno(3,2-c)pyridine-5-carboxylate
CID 146049782
1-{4-[(Thiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one
CID 60655566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate (CID 6456281) is ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2sccc2C)CC1.
What is the InChIKey of ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is YVOHJQDZTQKUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-17-13(16)15-7-5-14(6-8-15)10-12-11(2)4-9-18-12/h4,9H,3,5-8,10H2,1-2H3.
What are the key properties of ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 268.38 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methylthiophen-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6456281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).