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

C18H21N3O3S — CID 135117078

IUPAC(4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3ccc4scnc4c3)C[C@@H]12
InChIInChI=1S/C18H21N3O3S/c1-20-7-2-5-18(17(23)24)6-8-21(10-15(18)20)16(22)12-3-4-14-13(9-12)19-11-25-14/h3-4,9,11,15H,2,5-8,10H2,1H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyIIGZQCTYQWXNTN-QAPCUYQASA-N
MW359.45 g/mol
LogP2.31
Rot. Bonds2

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

(4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (PubChem CID 135117078) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
PubChem CID135117078
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
SMILESCN1CCC[C@]2(C(=O)O)CCN(C(=O)c3ccc4scnc4c3)C[C@@H]12
InChIInChI=1S/C18H21N3O3S/c1-20-7-2-5-18(17(23)24)6-8-21(10-15(18)20)16(22)12-3-4-14-13(9-12)19-11-25-14/h3-4,9,11,15H,2,5-8,10H2,1H3,(H,23,24)/t15-,18+/m1/s1
InChIKeyIIGZQCTYQWXNTN-QAPCUYQASA-N
XLogP2.31
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-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-(1-methylindole-6-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135099113
(4aS,8aS)-1-methyl-7-(4-piperidin-1-ylbenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135111629
(4aS,8aS)-7-(4-carbamoylbenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154918068
(4aS,8aS)-1-methyl-7-[4-(2-oxopyrrolidin-1-yl)benzoyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135092488
(4aS,8aS)-1-methyl-7-(thiophene-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid;formic acid
CID 154915629
(4aS,8aS)-7-(2,6-dimethylquinoline-3-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135114316
(4aS,8aS)-7-(2-chlorobenzoyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135115571
(4aS,8aS)-1-methyl-7-(2,4,5-trifluorobenzoyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135094326
(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-[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-(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)-1-methyl-7-(1-methyl-2-oxoquinoline-3-carbonyl)-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid
CID 135112785

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid (CID 135117078) is (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is CN1CCC[C@]2(C(=O)O)CCN(C(=O)c3ccc4scnc4c3)C[C@@H]12.
What is the InChIKey of (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
The InChIKey is IIGZQCTYQWXNTN-QAPCUYQASA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-20-7-2-5-18(17(23)24)6-8-21(10-15(18)20)16(22)12-3-4-14-13(9-12)19-11-25-14/h3-4,9,11,15H,2,5-8,10H2,1H3,(H,23,24)/t15-,18+/m1/s1.
What are the key properties of (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid?
(4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(1,3-benzothiazole-5-carbonyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 135117078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).