ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

C20H33N5O2S — CID 28957587

IUPACethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(Cc3cnc(N4CCCC4)s3)C2)CC1
InChIInChI=1S/C20H33N5O2S/c1-2-27-20(26)25-12-10-23(11-13-25)17-6-5-7-22(15-17)16-18-14-21-19(28-18)24-8-3-4-9-24/h14,17H,2-13,15-16H2,1H3/t17-/m1/s1
InChIKeyVGSKMYIOTHBTDF-QGZVFWFLSA-N
MW407.58 g/mol
LogP2.48
Rot. Bonds5

About ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate

ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (PubChem CID 28957587) has the molecular formula C20H33N5O2S and a molecular weight of 407.58 g/mol. Its IUPAC name is ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
PubChem CID28957587
Molecular FormulaC20H33N5O2S
Molecular Weight407.58 g/mol
Exact Mass407.24
IUPAC Nameethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H]2CCCN(Cc3cnc(N4CCCC4)s3)C2)CC1
InChIInChI=1S/C20H33N5O2S/c1-2-27-20(26)25-12-10-23(11-13-25)17-6-5-7-22(15-17)16-18-14-21-19(28-18)24-8-3-4-9-24/h14,17H,2-13,15-16H2,1H3/t17-/m1/s1
InChIKeyVGSKMYIOTHBTDF-QGZVFWFLSA-N
XLogP2.48
TPSA52.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate (CID 28957587) is ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H]2CCCN(Cc3cnc(N4CCCC4)s3)C2)CC1.
What is the InChIKey of ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
The InChIKey is VGSKMYIOTHBTDF-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H33N5O2S/c1-2-27-20(26)25-12-10-23(11-13-25)17-6-5-7-22(15-17)16-18-14-21-19(28-18)24-8-3-4-9-24/h14,17H,2-13,15-16H2,1H3/t17-/m1/s1.
What are the key properties of ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate has a molecular weight of 407.58 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-1-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 28957587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).