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

C16H25N5O2S — CID 56907132

IUPAC(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1nnsc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCNC)C1
InChIInChI=1S/C16H25N5O2S/c1-3-12-15(24-19-18-12)16(23)20-8-6-13-11(10-20)4-5-14(22)21(13)9-7-17-2/h11,13,17H,3-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyWHIHUFQKTBPJBO-WCQYABFASA-N
MW351.48 g/mol
LogP0.77
Rot. Bonds5

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

(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 56907132) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-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-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID56907132
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC Name(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCCc1nnsc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCNC)C1
InChIInChI=1S/C16H25N5O2S/c1-3-12-15(24-19-18-12)16(23)20-8-6-13-11(10-20)4-5-14(22)21(13)9-7-17-2/h11,13,17H,3-10H2,1-2H3/t11-,13+/m0/s1
InChIKeyWHIHUFQKTBPJBO-WCQYABFASA-N
XLogP0.77
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Related Compounds

(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(pyrrolidine-1-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890706
(4aS,8aR)-6-(4-methoxy-2-methylbenzoyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154890132
(4aS,8aR)-6-(2,4-dimethylpyrimidine-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886885
(4aS,8aR)-6-(2,3-dihydro-1-benzofuran-7-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154887102
(4aS,8aR)-6-(5-methoxy-1H-indazole-3-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70736289
3-ethyl-1-(4-ethylthiadiazole-5-carbonyl)piperidin-4-one
CID 114508168
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(4-pyrrolidin-1-ylbutanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56899169
(4-ethylthiadiazol-5-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119543322
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(3-pyridin-2-ylpropanoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56901675
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2,4-triazol-1-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56903174
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70734080
(4aS,8aR)-1-[2-(methylamino)ethyl]-6-[3-(1,2-oxazolidin-2-yl)propanoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56897449

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-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-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 56907132) is (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-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-(methylamino)ethyl]-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-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CCc1nnsc1C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2CCNC)C1.
What is the InChIKey of (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is WHIHUFQKTBPJBO-WCQYABFASA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-3-12-15(24-19-18-12)16(23)20-8-6-13-11(10-20)4-5-14(22)21(13)9-7-17-2/h11,13,17H,3-10H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 351.48 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 56907132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).