(4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

C12H21N5OS — CID 72913599

IUPAC(4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCN(C)c1nsc(N2CC[C@@]3(O)CCNC[C@H]3C2)n1
InChIInChI=1S/C12H21N5OS/c1-16(2)10-14-11(19-15-10)17-6-4-12(18)3-5-13-7-9(12)8-17/h9,13,18H,3-8H2,1-2H3/t9-,12-/m0/s1
InChIKeyYKCVEZAJFNARGB-CABZTGNLSA-N
MW283.40 g/mol
LogP0.15
Rot. Bonds2

About (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

(4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 72913599) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID72913599
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name(4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCN(C)c1nsc(N2CC[C@@]3(O)CCNC[C@H]3C2)n1
InChIInChI=1S/C12H21N5OS/c1-16(2)10-14-11(19-15-10)17-6-4-12(18)3-5-13-7-9(12)8-17/h9,13,18H,3-8H2,1-2H3/t9-,12-/m0/s1
InChIKeyYKCVEZAJFNARGB-CABZTGNLSA-N
XLogP0.15
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 72913599) is (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is CN(C)c1nsc(N2CC[C@@]3(O)CCNC[C@H]3C2)n1.
What is the InChIKey of (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is YKCVEZAJFNARGB-CABZTGNLSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-16(2)10-14-11(19-15-10)17-6-4-12(18)3-5-13-7-9(12)8-17/h9,13,18H,3-8H2,1-2H3/t9-,12-/m0/s1.
What are the key properties of (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
(4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 283.40 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72913599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).