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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Related Compounds

2-(cyclopropylmethylamino)-N-[2-(2-methylpyrimidin-5-yl)-2-morpholin-4-ylethyl]quinoline-5-carboxamide
CID 143883881
2-(cyclopropylmethylamino)-N-[2-(2-methylpyrimidin-5-yl)-2-morpholin-4-ylethyl]quinoline-5-carboxamide;propane
CID 143883880
N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-ethoxypyrimidin-5-yl)ethyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide
CID 58228206
2-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-6-methylquinoline-5-carboxamide
CID 88954231
N-[2-(azepan-1-yl)-2-[5-ethyl-6-(trifluoromethyl)-1λ3-iodacyclohexa-1,3,5-trien-3-yl]ethyl]-2-chloroquinoline-5-carboxamide
CID 162557909
N-[2-(2-cyclopentylpyrimidin-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228250
2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-(2-piperazin-1-ylpyrimidin-5-yl)ethyl]quinoline-5-carboxamide
CID 58227915
N-[(2S)-2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-morpholin-4-ylquinoline-5-carboxamide;sulfane
CID 159795838
N-[2-morpholin-4-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(1,4-oxazepan-4-yl)quinoline-5-carboxamide
CID 58228049
1-(2-chloroquinolin-5-yl)-4-(4,4-difluoropiperidin-1-yl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
CID 58228407
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]quinoline-4-carboxamide
CID 112821597
N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228479

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).