5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide

C23H22N6O3S — CID 139360662

IUPAC5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
SMILESCNC(=O)COc1cccc2nc(C(=O)Nc3cccc(CSc4nncn4C)c3)ccc12
InChIInChI=1S/C23H22N6O3S/c1-24-21(30)12-32-20-8-4-7-18-17(20)9-10-19(27-18)22(31)26-16-6-3-5-15(11-16)13-33-23-28-25-14-29(23)2/h3-11,14H,12-13H2,1-2H3,(H,24,30)(H,26,31)
InChIKeySEKIXFOCALWXBB-UHFFFAOYSA-N
MW462.54 g/mol
LogP3.03
Rot. Bonds8

About 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide

5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide (PubChem CID 139360662) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
PubChem CID139360662
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide
SMILESCNC(=O)COc1cccc2nc(C(=O)Nc3cccc(CSc4nncn4C)c3)ccc12
InChIInChI=1S/C23H22N6O3S/c1-24-21(30)12-32-20-8-4-7-18-17(20)9-10-19(27-18)22(31)26-16-6-3-5-15(11-16)13-33-23-28-25-14-29(23)2/h3-11,14H,12-13H2,1-2H3,(H,24,30)(H,26,31)
InChIKeySEKIXFOCALWXBB-UHFFFAOYSA-N
XLogP3.03
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide with MolForge

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Related Compounds

6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360370
5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139360663
1-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360746
6-methoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139360898
2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-6-yl]oxyacetic acid
CID 139361007
6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide;hydrochloride
CID 165379358
N-[2-methoxy-5-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
CID 139349750
2-[3-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]isoquinolin-7-yl]oxyacetic acid
CID 139360637
2-[2-[[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]carbamoyl]quinolin-5-yl]oxyacetic acid
CID 139360664
6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
CID 139360996
6-ethoxy-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
CID 139361177
N-(2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)-4-(quinolin-2-ylmethoxy)benzamide
CID 44088033

Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide?
The IUPAC name of 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide (CID 139360662) is 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide.
What is the SMILES notation for 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide?
The canonical SMILES for 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide is CNC(=O)COc1cccc2nc(C(=O)Nc3cccc(CSc4nncn4C)c3)ccc12.
What is the InChIKey of 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide?
The InChIKey is SEKIXFOCALWXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-24-21(30)12-32-20-8-4-7-18-17(20)9-10-19(27-18)22(31)26-16-6-3-5-15(11-16)13-33-23-28-25-14-29(23)2/h3-11,14H,12-13H2,1-2H3,(H,24,30)(H,26,31).
What are the key properties of 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide?
5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide has a molecular weight of 462.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 139360662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).