(4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

C13H19N3O2S — CID 135094565

IUPAC(4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3nccs3)C[C@@H]12
InChIInChI=1S/C13H19N3O2S/c1-15-6-2-3-13(11(17)18)4-7-16(9-10(13)15)12-14-5-8-19-12/h5,8,10H,2-4,6-7,9H2,1H3,(H,17,18)/t10-,13+/m1/s1
InChIKeyVJNPIKGXEKFKRR-MFKMUULPSA-N
MW281.38 g/mol
LogP1.52
Rot. Bonds2

About (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid

(4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135094565) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135094565
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(c3nccs3)C[C@@H]12
InChIInChI=1S/C13H19N3O2S/c1-15-6-2-3-13(11(17)18)4-7-16(9-10(13)15)12-14-5-8-19-12/h5,8,10H,2-4,6-7,9H2,1H3,(H,17,18)/t10-,13+/m1/s1
InChIKeyVJNPIKGXEKFKRR-MFKMUULPSA-N
XLogP1.52
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(4aS,8aS)-1-methyl-7-[5-(piperidine-1-carbonyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112295
(4aS,8aS)-1-methyl-7-[6-(trifluoromethyl)-2-pyridinyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135089759
(3R)-1-(1,3-thiazol-2-yl)piperidine-3-carboxylic acid
CID 30072707
(4aS,8aS)-1-methyl-7-(2-propyl-1,3-thiazole-4-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135104882
(4aS,8aS)-7-[(1-ethylpyrazol-3-yl)methyl]-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134701475
(4aS,8aS)-1-methyl-7-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092501
(4aS,8aS)-1-methyl-7-(2-phenylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135119512
2-ethyl-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
CID 83071091
(4aS,8aS)-7-(8-methoxy-4-methylquinolin-2-yl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135098399
(4aS,8aS)-7-(2-methoxyphenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092481
(4aS,8aS)-7-(3-chlorophenyl)sulfonyl-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 134712055
1,5-dimethyl-N-[1-(1,3-thiazol-2-yl)piperidin-3-yl]pyrazole-3-carboxamide
CID 172899582

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135094565) is (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(c3nccs3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is VJNPIKGXEKFKRR-MFKMUULPSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-15-6-2-3-13(11(17)18)4-7-16(9-10(13)15)12-14-5-8-19-12/h5,8,10H,2-4,6-7,9H2,1H3,(H,17,18)/t10-,13+/m1/s1.
What are the key properties of (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-methyl-7-(1,3-thiazol-2-yl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135094565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).