methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate

C19H19N3O2S — CID 67134119

IUPACmethyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3ncc(CN4CCCC4)s3)c2n1
InChIInChI=1S/C19H19N3O2S/c1-24-19(23)16-8-7-13-5-4-6-15(17(13)21-16)18-20-11-14(25-18)12-22-9-2-3-10-22/h4-8,11H,2-3,9-10,12H2,1H3
InChIKeyKSRSQRFKCBFWLH-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.74
Rot. Bonds4

About methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate

methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate (PubChem CID 67134119) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate
PubChem CID67134119
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Namemethyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3ncc(CN4CCCC4)s3)c2n1
InChIInChI=1S/C19H19N3O2S/c1-24-19(23)16-8-7-13-5-4-6-15(17(13)21-16)18-20-11-14(25-18)12-22-9-2-3-10-22/h4-8,11H,2-3,9-10,12H2,1H3
InChIKeyKSRSQRFKCBFWLH-UHFFFAOYSA-N
XLogP3.74
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate?
The IUPAC name of methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate (CID 67134119) is methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate.
What is the SMILES notation for methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate?
The canonical SMILES for methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate is COC(=O)c1ccc2cccc(-c3ncc(CN4CCCC4)s3)c2n1.
What is the InChIKey of methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate?
The InChIKey is KSRSQRFKCBFWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-24-19(23)16-8-7-13-5-4-6-15(17(13)21-16)18-20-11-14(25-18)12-22-9-2-3-10-22/h4-8,11H,2-3,9-10,12H2,1H3.
What are the key properties of methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate?
methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate has a molecular weight of 353.45 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]quinoline-2-carboxylate is sourced from PubChem (CID 67134119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).