5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C19H17ClN4O2S — CID 164934907

IUPAC5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESNC(=O)c1nc2cc3c(nc2s1)C([C@@H](CC=O)c1ccc(Cl)nc1)CCC3
InChIInChI=1S/C19H17ClN4O2S/c20-15-5-4-11(9-22-15)12(6-7-25)13-3-1-2-10-8-14-18(24-16(10)13)27-19(23-14)17(21)26/h4-5,7-9,12-13H,1-3,6H2,(H2,21,26)/t12-,13?/m0/s1
InChIKeyWKZWLRSSSRLKKK-UEWDXFNNSA-N
MW400.89 g/mol
LogP3.63
Rot. Bonds5

About 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 164934907) has the molecular formula C19H17ClN4O2S and a molecular weight of 400.89 g/mol. Its IUPAC name is 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
PubChem CID164934907
Molecular FormulaC19H17ClN4O2S
Molecular Weight400.89 g/mol
Exact Mass400.08
IUPAC Name5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
SMILESNC(=O)c1nc2cc3c(nc2s1)C([C@@H](CC=O)c1ccc(Cl)nc1)CCC3
InChIInChI=1S/C19H17ClN4O2S/c20-15-5-4-11(9-22-15)12(6-7-25)13-3-1-2-10-8-14-18(24-16(10)13)27-19(23-14)17(21)26/h4-5,7-9,12-13H,1-3,6H2,(H2,21,26)/t12-,13?/m0/s1
InChIKeyWKZWLRSSSRLKKK-UEWDXFNNSA-N
XLogP3.63
TPSA98.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The IUPAC name of 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 164934907) is 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.
What is the SMILES notation for 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The canonical SMILES for 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is NC(=O)c1nc2cc3c(nc2s1)C([C@@H](CC=O)c1ccc(Cl)nc1)CCC3.
What is the InChIKey of 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
The InChIKey is WKZWLRSSSRLKKK-UEWDXFNNSA-N. The full InChI is InChI=1S/C19H17ClN4O2S/c20-15-5-4-11(9-22-15)12(6-7-25)13-3-1-2-10-8-14-18(24-16(10)13)27-19(23-14)17(21)26/h4-5,7-9,12-13H,1-3,6H2,(H2,21,26)/t12-,13?/m0/s1.
What are the key properties of 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?
5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 400.89 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(6-chloro-3-pyridinyl)-3-oxopropyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 164934907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).