methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate

C11H17N3O2S — CID 115424261

IUPACmethyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCCN2CCCC2)n1
InChIInChI=1S/C11H17N3O2S/c1-16-10(15)9-8-17-11(13-9)12-4-7-14-5-2-3-6-14/h8H,2-7H2,1H3,(H,12,13)
InChIKeyCXHJLTCMYVYMTK-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.44
Rot. Bonds5

About methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate

methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate (PubChem CID 115424261) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate
PubChem CID115424261
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(NCCN2CCCC2)n1
InChIInChI=1S/C11H17N3O2S/c1-16-10(15)9-8-17-11(13-9)12-4-7-14-5-2-3-6-14/h8H,2-7H2,1H3,(H,12,13)
InChIKeyCXHJLTCMYVYMTK-UHFFFAOYSA-N
XLogP1.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate (CID 115424261) is methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate is COC(=O)c1csc(NCCN2CCCC2)n1.
What is the InChIKey of methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is CXHJLTCMYVYMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-16-10(15)9-8-17-11(13-9)12-4-7-14-5-2-3-6-14/h8H,2-7H2,1H3,(H,12,13).
What are the key properties of methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate?
methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 255.34 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-pyrrolidin-1-ylethylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).