6-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 91638761

IUPAC6-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCOc1ccc2[nH]cc(C(=O)N[C@@H](CCSC)c3nnc4ccccn34)c(=O)c2c1
InChIInChI=1S/C21H21N5O3S/c1-29-13-6-7-16-14(11-13)19(27)15(12-22-16)21(28)23-17(8-10-30-2)20-25-24-18-5-3-4-9-26(18)20/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,22,27)(H,23,28)/t17-/m0/s1
InChIKeyJSKMNKLRZAZDFW-KRWDZBQOSA-N
MW423.50 g/mol
LogP2.80
Rot. Bonds7

About 6-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide

6-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 91638761) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is 6-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 Name6-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID91638761
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name6-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCOc1ccc2[nH]cc(C(=O)N[C@@H](CCSC)c3nnc4ccccn34)c(=O)c2c1
InChIInChI=1S/C21H21N5O3S/c1-29-13-6-7-16-14(11-13)19(27)15(12-22-16)21(28)23-17(8-10-30-2)20-25-24-18-5-3-4-9-26(18)20/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,22,27)(H,23,28)/t17-/m0/s1
InChIKeyJSKMNKLRZAZDFW-KRWDZBQOSA-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 6-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-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 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) is 6-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 6-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 6-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide is COc1ccc2[nH]cc(C(=O)N[C@@H](CCSC)c3nnc4ccccn34)c(=O)c2c1.
What is the InChIKey of 6-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 JSKMNKLRZAZDFW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-29-13-6-7-16-14(11-13)19(27)15(12-22-16)21(28)23-17(8-10-30-2)20-25-24-18-5-3-4-9-26(18)20/h3-7,9,11-12,17H,8,10H2,1-2H3,(H,22,27)(H,23,28)/t17-/m0/s1.
What are the key properties of 6-methoxy-N-[(1S)-3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-oxo-1H-quinoline-3-carboxamide?
6-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 6-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 91638761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).