2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide

C21H22ClN5OS — CID 143883825

IUPAC2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide
SMILESCc1ncc(C(CNC(=O)c2cccc3nc(Cl)ccc23)N2CCSCC2)cn1
InChIInChI=1S/C21H22ClN5OS/c1-14-23-11-15(12-24-14)19(27-7-9-29-10-8-27)13-25-21(28)17-3-2-4-18-16(17)5-6-20(22)26-18/h2-6,11-12,19H,7-10,13H2,1H3,(H,25,28)
InChIKeySAZXKWLENCILHQ-UHFFFAOYSA-N
MW427.96 g/mol
LogP3.51
Rot. Bonds5

About 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide

2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide (PubChem CID 143883825) has the molecular formula C21H22ClN5OS and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide
PubChem CID143883825
Molecular FormulaC21H22ClN5OS
Molecular Weight427.96 g/mol
Exact Mass427.12
IUPAC Name2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide
SMILESCc1ncc(C(CNC(=O)c2cccc3nc(Cl)ccc23)N2CCSCC2)cn1
InChIInChI=1S/C21H22ClN5OS/c1-14-23-11-15(12-24-14)19(27-7-9-29-10-8-27)13-25-21(28)17-3-2-4-18-16(17)5-6-20(22)26-18/h2-6,11-12,19H,7-10,13H2,1H3,(H,25,28)
InChIKeySAZXKWLENCILHQ-UHFFFAOYSA-N
XLogP3.51
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide?
The IUPAC name of 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide (CID 143883825) is 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide is Cc1ncc(C(CNC(=O)c2cccc3nc(Cl)ccc23)N2CCSCC2)cn1.
What is the InChIKey of 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide?
The InChIKey is SAZXKWLENCILHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS/c1-14-23-11-15(12-24-14)19(27-7-9-29-10-8-27)13-25-21(28)17-3-2-4-18-16(17)5-6-20(22)26-18/h2-6,11-12,19H,7-10,13H2,1H3,(H,25,28).
What are the key properties of 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide?
2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2-methylpyrimidin-5-yl)-2-thiomorpholin-4-ylethyl]quinoline-5-carboxamide is sourced from PubChem (CID 143883825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).