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

C21H19N5OS2 — CID 87282886

IUPAC8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2cccc(-c3ncc(CN4CCCC4)s3)c2n1
InChIInChI=1S/C21H19N5OS2/c27-19(25-21-22-8-11-28-21)17-7-6-14-4-3-5-16(18(14)24-17)20-23-12-15(29-20)13-26-9-1-2-10-26/h3-8,11-12H,1-2,9-10,13H2,(H,22,25,27)
InChIKeyFOYYLFBZULYQLC-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.66
Rot. Bonds5

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

8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide (PubChem CID 87282886) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide.

Molecular Properties

Compound Name8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide
PubChem CID87282886
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide
SMILESO=C(Nc1nccs1)c1ccc2cccc(-c3ncc(CN4CCCC4)s3)c2n1
InChIInChI=1S/C21H19N5OS2/c27-19(25-21-22-8-11-28-21)17-7-6-14-4-3-5-16(18(14)24-17)20-23-12-15(29-20)13-26-9-1-2-10-26/h3-8,11-12H,1-2,9-10,13H2,(H,22,25,27)
InChIKeyFOYYLFBZULYQLC-UHFFFAOYSA-N
XLogP4.66
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide?
The IUPAC name of 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide (CID 87282886) is 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide.
What is the SMILES notation for 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide?
The canonical SMILES for 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide is O=C(Nc1nccs1)c1ccc2cccc(-c3ncc(CN4CCCC4)s3)c2n1.
What is the InChIKey of 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide?
The InChIKey is FOYYLFBZULYQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c27-19(25-21-22-8-11-28-21)17-7-6-14-4-3-5-16(18(14)24-17)20-23-12-15(29-20)13-26-9-1-2-10-26/h3-8,11-12H,1-2,9-10,13H2,(H,22,25,27).
What are the key properties of 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide?
8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-2-yl]-N-(1,3-thiazol-2-yl)quinoline-2-carboxamide is sourced from PubChem (CID 87282886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).