[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C17H28N4OS — CID 42378253

IUPAC[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC[C@@H]2CN(CCC(C)C)CC[C@H]21
InChIInChI=1S/C17H28N4OS/c1-12(2)6-9-20-10-7-15-14(11-20)5-4-8-21(15)17(22)16-13(3)18-19-23-16/h12,14-15H,4-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyQHCXFBPUEUELRM-HUUCEWRRSA-N
MW336.50 g/mol
LogP2.82
Rot. Bonds4

About [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 42378253) has the molecular formula C17H28N4OS and a molecular weight of 336.50 g/mol. Its IUPAC name is [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID42378253
Molecular FormulaC17H28N4OS
Molecular Weight336.50 g/mol
Exact Mass336.20
IUPAC Name[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC[C@@H]2CN(CCC(C)C)CC[C@H]21
InChIInChI=1S/C17H28N4OS/c1-12(2)6-9-20-10-7-15-14(11-20)5-4-8-21(15)17(22)16-13(3)18-19-23-16/h12,14-15H,4-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyQHCXFBPUEUELRM-HUUCEWRRSA-N
XLogP2.82
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 42378253) is [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCC[C@@H]2CN(CCC(C)C)CC[C@H]21.
What is the InChIKey of [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is QHCXFBPUEUELRM-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N4OS/c1-12(2)6-9-20-10-7-15-14(11-20)5-4-8-21(15)17(22)16-13(3)18-19-23-16/h12,14-15H,4-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 336.50 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-6-(3-methylbutyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 42378253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).