methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate

C16H21N3O2S — CID 8750587

IUPACmethyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(N3CCCC3)sc2C)c1C
InChIInChI=1S/C16H21N3O2S/c1-9-12(15(20)21-4)10(2)17-13(9)14-11(3)22-16(18-14)19-7-5-6-8-19/h17H,5-8H2,1-4H3
InChIKeyPLQMEIFGOWYLNH-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.45
Rot. Bonds3

About methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate (PubChem CID 8750587) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate
PubChem CID8750587
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Namemethyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2nc(N3CCCC3)sc2C)c1C
InChIInChI=1S/C16H21N3O2S/c1-9-12(15(20)21-4)10(2)17-13(9)14-11(3)22-16(18-14)19-7-5-6-8-19/h17H,5-8H2,1-4H3
InChIKeyPLQMEIFGOWYLNH-UHFFFAOYSA-N
XLogP3.45
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate (CID 8750587) is methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2nc(N3CCCC3)sc2C)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate?
The InChIKey is PLQMEIFGOWYLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-9-12(15(20)21-4)10(2)17-13(9)14-11(3)22-16(18-14)19-7-5-6-8-19/h17H,5-8H2,1-4H3.
What are the key properties of methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-(5-methyl-2-pyrrolidin-1-yl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8750587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).