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

C13H22N4OS — CID 72879906

IUPAC(4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCC(C)c1nnc(N2CC[C@@]3(O)CCNC[C@H]3C2)s1
InChIInChI=1S/C13H22N4OS/c1-9(2)11-15-16-12(19-11)17-6-4-13(18)3-5-14-7-10(13)8-17/h9-10,14,18H,3-8H2,1-2H3/t10-,13-/m0/s1
InChIKeyWXFZVSWVRFIALO-GWCFXTLKSA-N
MW282.41 g/mol
LogP1.21
Rot. Bonds2

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

(4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 72879906) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is (4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID72879906
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name(4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESCC(C)c1nnc(N2CC[C@@]3(O)CCNC[C@H]3C2)s1
InChIInChI=1S/C13H22N4OS/c1-9(2)11-15-16-12(19-11)17-6-4-13(18)3-5-14-7-10(13)8-17/h9-10,14,18H,3-8H2,1-2H3/t10-,13-/m0/s1
InChIKeyWXFZVSWVRFIALO-GWCFXTLKSA-N
XLogP1.21
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(3R,4R)-4-cyclobutyl-3-methyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
CID 70721674
(4S)-3,3,4-trimethyl-1-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidin-4-ol
CID 70742415
formic acid;2-methyl-9-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2,9-diazaspiro[5.5]undecan-4-ol
CID 172912332
(4aS,8aS)-7-isoquinolin-1-yl-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72930864
2,6-dimethyl-4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 133365832
2-methyl-4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-thiazinane 1,1-dioxide
CID 133474518
2-[4-(2-methylpropyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133382514
(4aS,8aR)-4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydro-2,7-naphthyridine-2-sulfonamide
CID 124896412
(4R)-1-methyl-2-oxo-8-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97190831
2-propan-2-yl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3,4-thiadiazole
CID 72924935
2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133448620

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 72879906) is (4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is CC(C)c1nnc(N2CC[C@@]3(O)CCNC[C@H]3C2)s1.
What is the InChIKey of (4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is WXFZVSWVRFIALO-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-9(2)11-15-16-12(19-11)17-6-4-13(18)3-5-14-7-10(13)8-17/h9-10,14,18H,3-8H2,1-2H3/t10-,13-/m0/s1.
What are the key properties of (4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
(4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 282.41 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-7-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 72879906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).