2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

C25H27N5O3S — CID 55309057

IUPAC2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCOc1ccc2c(C)cc3nnc(SC(C)C(=O)Nc4ccc(N5CCOCC5)cc4)n3c2c1
InChIInChI=1S/C25H27N5O3S/c1-16-14-23-27-28-25(30(23)22-15-20(32-3)8-9-21(16)22)34-17(2)24(31)26-18-4-6-19(7-5-18)29-10-12-33-13-11-29/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,31)
InChIKeyBZKUOQQKHUQFDT-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.16
Rot. Bonds6

About 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide

2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 55309057) has the molecular formula C25H27N5O3S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID55309057
Molecular FormulaC25H27N5O3S
Molecular Weight477.59 g/mol
Exact Mass477.18
IUPAC Name2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCOc1ccc2c(C)cc3nnc(SC(C)C(=O)Nc4ccc(N5CCOCC5)cc4)n3c2c1
InChIInChI=1S/C25H27N5O3S/c1-16-14-23-27-28-25(30(23)22-15-20(32-3)8-9-21(16)22)34-17(2)24(31)26-18-4-6-19(7-5-18)29-10-12-33-13-11-29/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,31)
InChIKeyBZKUOQQKHUQFDT-UHFFFAOYSA-N
XLogP4.16
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2078516
(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2078517
(2R)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 40973914
(2S)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 40973836
N-(2,3-dihydro-1H-inden-5-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 16567178
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 40792794
(2S)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 40792793
N-(2,4-difluorophenyl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 16567171
(2R)-2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
CID 41156326
N-(1,3-benzothiazol-2-yl)-2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 55753771
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(2-phenylpropyl)propanamide
CID 55309139
N-(4-methylphenyl)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 4205219

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide (CID 55309057) is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is COc1ccc2c(C)cc3nnc(SC(C)C(=O)Nc4ccc(N5CCOCC5)cc4)n3c2c1.
What is the InChIKey of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is BZKUOQQKHUQFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S/c1-16-14-23-27-28-25(30(23)22-15-20(32-3)8-9-21(16)22)34-17(2)24(31)26-18-4-6-19(7-5-18)29-10-12-33-13-11-29/h4-9,14-15,17H,10-13H2,1-3H3,(H,26,31).
What are the key properties of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide?
2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 477.59 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 55309057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).