2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide

C20H15Cl2N5OS — CID 139782493

IUPAC2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide
SMILESCc1nc(Sc2c(C)cnc3c(NC(=O)c4c(Cl)cccc4Cl)cccc23)n[nH]1
InChIInChI=1S/C20H15Cl2N5OS/c1-10-9-23-17-12(18(10)29-20-24-11(2)26-27-20)5-3-8-15(17)25-19(28)16-13(21)6-4-7-14(16)22/h3-9H,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyBAOAKMYZXIQABC-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.68
Rot. Bonds4

About 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide

2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide (PubChem CID 139782493) has the molecular formula C20H15Cl2N5OS and a molecular weight of 444.35 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide
PubChem CID139782493
Molecular FormulaC20H15Cl2N5OS
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC Name2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide
SMILESCc1nc(Sc2c(C)cnc3c(NC(=O)c4c(Cl)cccc4Cl)cccc23)n[nH]1
InChIInChI=1S/C20H15Cl2N5OS/c1-10-9-23-17-12(18(10)29-20-24-11(2)26-27-20)5-3-8-15(17)25-19(28)16-13(21)6-4-7-14(16)22/h3-9H,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyBAOAKMYZXIQABC-UHFFFAOYSA-N
XLogP5.68
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-(3-methyl-4-pyrimidin-2-ylsulfanylquinolin-8-yl)benzamide
CID 19592443
N-[4-(1H-benzimidazol-2-ylsulfanyl)-3-methylquinolin-8-yl]-2,6-dichlorobenzamide
CID 19592790
2,6-dichloro-N-[3-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]quinolin-8-yl]benzamide
CID 139782497
2,6-dichloro-N-(3,4-dichloroquinolin-8-yl)benzamide
CID 139782538
2,6-dichloro-N-[3-methyl-4-[2-(propylamino)ethylamino]quinolin-8-yl]benzamide
CID 139782357
2,6-dichloro-N-[4-(3,4-dichlorophenoxy)-3-methylquinolin-8-yl]benzamide
CID 139782456
2,6-dichloro-N-[3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)quinolin-8-yl]benzamide
CID 139782384
2,6-dichloro-N-[3-methyl-4-(4-phenylimidazol-1-yl)quinolin-8-yl]benzamide
CID 139782382
N-(4-acetyl-3-ethylquinolin-8-yl)-2,6-dichlorobenzamide
CID 19592898
2,6-dichloro-N-[4-[(dimethylamino)methyl]-3-ethylquinolin-8-yl]benzamide
CID 19592923
methyl 4-[[8-[(2,6-dichlorobenzoyl)amino]-3-methylquinolin-4-yl]oxymethyl]benzoate
CID 139782616
N-[4-(2-amino-2-oxoethyl)-3-chloroquinolin-8-yl]-2,6-dichlorobenzamide
CID 19592480

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide (CID 139782493) is 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide is Cc1nc(Sc2c(C)cnc3c(NC(=O)c4c(Cl)cccc4Cl)cccc23)n[nH]1.
What is the InChIKey of 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide?
The InChIKey is BAOAKMYZXIQABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS/c1-10-9-23-17-12(18(10)29-20-24-11(2)26-27-20)5-3-8-15(17)25-19(28)16-13(21)6-4-7-14(16)22/h3-9H,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide?
2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide has a molecular weight of 444.35 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[3-methyl-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]quinolin-8-yl]benzamide is sourced from PubChem (CID 139782493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).