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

C17H26N4O2S — CID 56908254

IUPAC(4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)c3snnc3CC)CC[C@H]21
InChIInChI=1S/C17H26N4O2S/c1-3-5-9-21-14-8-10-20(11-12(14)6-7-15(21)22)17(23)16-13(4-2)18-19-24-16/h12,14H,3-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyKRJXGJSGVFVJBD-GXTWGEPZSA-N
MW350.49 g/mol
LogP2.35
Rot. Bonds5

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

(4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56908254) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56908254
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)c3snnc3CC)CC[C@H]21
InChIInChI=1S/C17H26N4O2S/c1-3-5-9-21-14-8-10-20(11-12(14)6-7-15(21)22)17(23)16-13(4-2)18-19-24-16/h12,14H,3-11H2,1-2H3/t12-,14+/m0/s1
InChIKeyKRJXGJSGVFVJBD-GXTWGEPZSA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-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)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56908254) is (4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCCCN1C(=O)CC[C@H]2CN(C(=O)c3snnc3CC)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is KRJXGJSGVFVJBD-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-3-5-9-21-14-8-10-20(11-12(14)6-7-15(21)22)17(23)16-13(4-2)18-19-24-16/h12,14H,3-11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 350.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-butyl-6-(4-ethylthiadiazole-5-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56908254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).