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

C24H24N6O3S — CID 139360663

IUPAC5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
SMILESCNC(=O)COc1cccc2nc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)ccc12
InChIInChI=1S/C24H24N6O3S/c1-15(34-24-29-26-14-30(24)3)16-6-4-7-17(12-16)27-23(32)20-11-10-18-19(28-20)8-5-9-21(18)33-13-22(31)25-2/h4-12,14-15H,13H2,1-3H3,(H,25,31)(H,27,32)/t15-/m0/s1
InChIKeyOTCUYAHDTZYBSX-HNNXBMFYSA-N
MW476.56 g/mol
LogP3.59
Rot. Bonds8

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

5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide (PubChem CID 139360663) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
PubChem CID139360663
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide
SMILESCNC(=O)COc1cccc2nc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)ccc12
InChIInChI=1S/C24H24N6O3S/c1-15(34-24-29-26-14-30(24)3)16-6-4-7-17(12-16)27-23(32)20-11-10-18-19(28-20)8-5-9-21(18)33-13-22(31)25-2/h4-12,14-15H,13H2,1-3H3,(H,25,31)(H,27,32)/t15-/m0/s1
InChIKeyOTCUYAHDTZYBSX-HNNXBMFYSA-N
XLogP3.59
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
The IUPAC name of 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) is 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide.
What is the SMILES notation for 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
The canonical SMILES for 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is CNC(=O)COc1cccc2nc(C(=O)Nc3cccc([C@H](C)Sc4nncn4C)c3)ccc12.
What is the InChIKey of 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
The InChIKey is OTCUYAHDTZYBSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-15(34-24-29-26-14-30(24)3)16-6-4-7-17(12-16)27-23(32)20-11-10-18-19(28-20)8-5-9-21(18)33-13-22(31)25-2/h4-12,14-15H,13H2,1-3H3,(H,25,31)(H,27,32)/t15-/m0/s1.
What are the key properties of 5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide?
5-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 3.59, 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-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]quinoline-2-carboxamide is sourced from PubChem (CID 139360663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).