(6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

C21H23N5O4S — CID 67317969

IUPAC(6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESCc1nc(C)c(-c2cnc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN32)s1
InChIInChI=1S/C21H23N5O4S/c1-9-8-26-16(11(3)30-9)21(18(27)24-20(29)25-19(21)28)6-13-5-14(7-22-17(13)26)15-10(2)23-12(4)31-15/h5,7,9,11,16H,6,8H2,1-4H3,(H2,24,25,27,28,29)/t9-,11+,16-/m1/s1
InChIKeyYMTYYYRYCZPIAZ-SEFYAATASA-N
MW441.51 g/mol
LogP1.71
Rot. Bonds1

About (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione

(6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (PubChem CID 67317969) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.

Molecular Properties

Compound Name(6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
PubChem CID67317969
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name(6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione
SMILESCc1nc(C)c(-c2cnc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN32)s1
InChIInChI=1S/C21H23N5O4S/c1-9-8-26-16(11(3)30-9)21(18(27)24-20(29)25-19(21)28)6-13-5-14(7-22-17(13)26)15-10(2)23-12(4)31-15/h5,7,9,11,16H,6,8H2,1-4H3,(H2,24,25,27,28,29)/t9-,11+,16-/m1/s1
InChIKeyYMTYYYRYCZPIAZ-SEFYAATASA-N
XLogP1.71
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The IUPAC name of (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione (CID 67317969) is (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione.
What is the SMILES notation for (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The canonical SMILES for (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is Cc1nc(C)c(-c2cnc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN32)s1.
What is the InChIKey of (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
The InChIKey is YMTYYYRYCZPIAZ-SEFYAATASA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-9-8-26-16(11(3)30-9)21(18(27)24-20(29)25-19(21)28)6-13-5-14(7-22-17(13)26)15-10(2)23-12(4)31-15/h5,7,9,11,16H,6,8H2,1-4H3,(H2,24,25,27,28,29)/t9-,11+,16-/m1/s1.
What are the key properties of (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione?
(6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione has a molecular weight of 441.51 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6'aS,7'S,9'R)-3'-(2,4-dimethyl-1,3-thiazol-5-yl)-7',9'-dimethylspiro[1,3-diazinane-5,6'-6a,7,9,10-tetrahydro-5H-[1,4]oxazino[4,3-a][1,8]naphthyridine]-2,4,6-trione is sourced from PubChem (CID 67317969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).