(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C17H26N4O2S — CID 56891927

IUPAC(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1nnsc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC(C)C)C1
InChIInChI=1S/C17H26N4O2S/c1-4-13-16(24-19-18-13)17(23)20-8-7-14-12(10-20)5-6-15(22)21(14)9-11(2)3/h11-12,14H,4-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyYGPNRNAIQNIMDO-GXTWGEPZSA-N
MW350.49 g/mol
LogP2.21
Rot. Bonds4

About (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56891927) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56891927
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1nnsc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC(C)C)C1
InChIInChI=1S/C17H26N4O2S/c1-4-13-16(24-19-18-13)17(23)20-8-7-14-12(10-20)5-6-15(22)21(14)9-11(2)3/h11-12,14H,4-10H2,1-3H3/t12-,14+/m0/s1
InChIKeyYGPNRNAIQNIMDO-GXTWGEPZSA-N
XLogP2.21
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56891927) is (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCc1nnsc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CC(C)C)C1.
What is the InChIKey of (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YGPNRNAIQNIMDO-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-4-13-16(24-19-18-13)17(23)20-8-7-14-12(10-20)5-6-15(22)21(14)9-11(2)3/h11-12,14H,4-10H2,1-3H3/t12-,14+/m0/s1.
What are the key properties of (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 350.49 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56891927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).