methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

C13H21N3O2S — CID 80571323

IUPACmethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCN(CC)C1CCN(c2ncc(C(=O)OC)s2)C1
InChIInChI=1S/C13H21N3O2S/c1-4-15(5-2)10-6-7-16(9-10)13-14-8-11(19-13)12(17)18-3/h8,10H,4-7,9H2,1-3H3
InChIKeyFBECNVLHIRUJDJ-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate

methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (PubChem CID 80571323) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
PubChem CID80571323
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Namemethyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
SMILESCCN(CC)C1CCN(c2ncc(C(=O)OC)s2)C1
InChIInChI=1S/C13H21N3O2S/c1-4-15(5-2)10-6-7-16(9-10)13-14-8-11(19-13)12(17)18-3/h8,10H,4-7,9H2,1-3H3
InChIKeyFBECNVLHIRUJDJ-UHFFFAOYSA-N
XLogP1.85
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate (CID 80571323) is methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is CCN(CC)C1CCN(c2ncc(C(=O)OC)s2)C1.
What is the InChIKey of methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
The InChIKey is FBECNVLHIRUJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-4-15(5-2)10-6-7-16(9-10)13-14-8-11(19-13)12(17)18-3/h8,10H,4-7,9H2,1-3H3.
What are the key properties of methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate?
methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate has a molecular weight of 283.40 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(diethylamino)pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).