(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone

C14H22N4O2S — CID 116671404

IUPAC(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone
SMILESCNc1nc(N)c(C(=O)N2CCC3(O)CCCCC3C2)s1
InChIInChI=1S/C14H22N4O2S/c1-16-13-17-11(15)10(21-13)12(19)18-7-6-14(20)5-3-2-4-9(14)8-18/h9,20H,2-8,15H2,1H3,(H,16,17)
InChIKeyULVPAGSIJAESOD-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.53
Rot. Bonds2

About (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone

(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone (PubChem CID 116671404) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone
PubChem CID116671404
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone
SMILESCNc1nc(N)c(C(=O)N2CCC3(O)CCCCC3C2)s1
InChIInChI=1S/C14H22N4O2S/c1-16-13-17-11(15)10(21-13)12(19)18-7-6-14(20)5-3-2-4-9(14)8-18/h9,20H,2-8,15H2,1H3,(H,16,17)
InChIKeyULVPAGSIJAESOD-UHFFFAOYSA-N
XLogP1.53
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone with MolForge

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Related Compounds

[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 116663334
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 116667406
1-[4-amino-2-(methylamino)-1,3-thiazole-5-carbonyl]piperidine-3-carboxamide
CID 116667373
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(azocan-1-yl)methanone
CID 116669119
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-tert-butylpyrrolidin-1-yl)methanone
CID 116672505
[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 96564131
4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-piperazin-1-ylmethanone
CID 116662866
[4-amino-2-(methylamino)-1,3-thiazol-5-yl]-(3-propoxypiperidin-1-yl)methanone
CID 116664218
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 71829175
[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 97266052
6-[4-amino-2-(methylamino)-1,3-thiazole-5-carbonyl]-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 116671806

Frequently Asked Questions

What is the IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone?
The IUPAC name of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone (CID 116671404) is (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone is CNc1nc(N)c(C(=O)N2CCC3(O)CCCCC3C2)s1.
What is the InChIKey of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone?
The InChIKey is ULVPAGSIJAESOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-16-13-17-11(15)10(21-13)12(19)18-7-6-14(20)5-3-2-4-9(14)8-18/h9,20H,2-8,15H2,1H3,(H,16,17).
What are the key properties of (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone?
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone has a molecular weight of 310.42 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-[4-amino-2-(methylamino)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 116671404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).