ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C16H20N4O2S — CID 100618726

IUPACethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2CCCN2[C@H](C)c2cnccn2)n1
InChIInChI=1S/C16H20N4O2S/c1-3-22-16(21)13-10-23-15(19-13)14-5-4-8-20(14)11(2)12-9-17-6-7-18-12/h6-7,9-11,14H,3-5,8H2,1-2H3/t11-,14-/m1/s1
InChIKeyKDULBCQSCSSRLI-BXUZGUMPSA-N
MW332.43 g/mol
LogP3.01
Rot. Bonds5

About ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 100618726) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID100618726
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Nameethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2CCCN2[C@H](C)c2cnccn2)n1
InChIInChI=1S/C16H20N4O2S/c1-3-22-16(21)13-10-23-15(19-13)14-5-4-8-20(14)11(2)12-9-17-6-7-18-12/h6-7,9-11,14H,3-5,8H2,1-2H3/t11-,14-/m1/s1
InChIKeyKDULBCQSCSSRLI-BXUZGUMPSA-N
XLogP3.01
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 100618726) is ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H]2CCCN2[C@H](C)c2cnccn2)n1.
What is the InChIKey of ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is KDULBCQSCSSRLI-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-22-16(21)13-10-23-15(19-13)14-5-4-8-20(14)11(2)12-9-17-6-7-18-12/h6-7,9-11,14H,3-5,8H2,1-2H3/t11-,14-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-[(1R)-1-pyrazin-2-ylethyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 100618726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).