ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate

C18H24N4O2S — CID 75258095

IUPACethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN(Cc1cccnc1)Cc1ccsc1
InChIInChI=1S/C18H24N4O2S/c1-2-24-18(23)17-16(9-20-21-17)12-22(11-15-5-7-25-13-15)10-14-4-3-6-19-8-14/h3-8,13,16-17,20-21H,2,9-12H2,1H3
InChIKeyGYBXFWWVJGMJAW-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.80
Rot. Bonds8

About ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate

ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate (PubChem CID 75258095) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate
PubChem CID75258095
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Nameethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate
SMILESCCOC(=O)C1NNCC1CN(Cc1cccnc1)Cc1ccsc1
InChIInChI=1S/C18H24N4O2S/c1-2-24-18(23)17-16(9-20-21-17)12-22(11-15-5-7-25-13-15)10-14-4-3-6-19-8-14/h3-8,13,16-17,20-21H,2,9-12H2,1H3
InChIKeyGYBXFWWVJGMJAW-UHFFFAOYSA-N
XLogP1.80
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate?
The IUPAC name of ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate (CID 75258095) is ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate?
The canonical SMILES for ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate is CCOC(=O)C1NNCC1CN(Cc1cccnc1)Cc1ccsc1.
What is the InChIKey of ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate?
The InChIKey is GYBXFWWVJGMJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-2-24-18(23)17-16(9-20-21-17)12-22(11-15-5-7-25-13-15)10-14-4-3-6-19-8-14/h3-8,13,16-17,20-21H,2,9-12H2,1H3.
What are the key properties of ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate?
ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[pyridin-3-ylmethyl(thiophen-3-ylmethyl)amino]methyl]pyrazolidine-3-carboxylate is sourced from PubChem (CID 75258095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).