8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide

C21H21N5O3S — CID 91639942

IUPAC8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCOc1cccc2c(=O)c(C(=O)N[C@@H](CCSC)c3nnc4ccccn34)c[nH]c12
InChIInChI=1S/C21H21N5O3S/c1-29-16-7-5-6-13-18(16)22-12-14(19(13)27)21(28)23-15(9-11-30-2)20-25-24-17-8-3-4-10-26(17)20/h3-8,10,12,15H,9,11H2,1-2H3,(H,22,27)(H,23,28)/t15-/m0/s1
InChIKeyURJRPMIGJXNTFH-HNNXBMFYSA-N
MW423.50 g/mol
LogP2.80
Rot. Bonds7

About 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide

8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 91639942) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID91639942
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCOc1cccc2c(=O)c(C(=O)N[C@@H](CCSC)c3nnc4ccccn34)c[nH]c12
InChIInChI=1S/C21H21N5O3S/c1-29-16-7-5-6-13-18(16)22-12-14(19(13)27)21(28)23-15(9-11-30-2)20-25-24-17-8-3-4-10-26(17)20/h3-8,10,12,15H,9,11H2,1-2H3,(H,22,27)(H,23,28)/t15-/m0/s1
InChIKeyURJRPMIGJXNTFH-HNNXBMFYSA-N
XLogP2.80
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

6-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
CID 91638761
6-fluoro-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
CID 91820876
3,4-dimethoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 7693038
1-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-2-oxoquinoline-4-carboxamide
CID 118985688
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-1-propan-2-ylindole-4-carboxamide
CID 125372205
8-fluoro-4-oxo-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1H-quinoline-3-carboxamide
CID 124896589
2-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-5-methylsulfonylbenzamide
CID 55444575
3-methyl-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxophthalazine-1-carboxamide
CID 91641087
N-[(1R)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 99871339
3-methyl-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]but-2-enamide
CID 55535631
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]urea
CID 121239455
3-acetamido-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]benzamide
CID 51260066

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide (CID 91639942) is 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide is COc1cccc2c(=O)c(C(=O)N[C@@H](CCSC)c3nnc4ccccn34)c[nH]c12.
What is the InChIKey of 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is URJRPMIGJXNTFH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-29-16-7-5-6-13-18(16)22-12-14(19(13)27)21(28)23-15(9-11-30-2)20-25-24-17-8-3-4-10-26(17)20/h3-8,10,12,15H,9,11H2,1-2H3,(H,22,27)(H,23,28)/t15-/m0/s1.
What are the key properties of 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide?
8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 423.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 91639942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).