(2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione

C22H24N6O5S — CID 143975148

IUPAC(2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
SMILES[H]/N=C(\c1nccs1)c1nc2c(c(CC)c1O)N1C[C@@H](C)O[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H24N6O5S/c1-4-11-15-12(25-14(16(11)29)13(23)18-24-5-6-34-18)7-22(19(30)26-21(32)27-20(22)31)17-10(3)33-9(2)8-28(15)17/h5-6,9-10,17,23,29H,4,7-8H2,1-3H3,(H2,26,27,30,31,32)/b23-13-/t9-,10+,17?/m1/s1
InChIKeyNJGWRVGLRNLGJP-OIALQPLCSA-N
MW484.54 g/mol
LogP1.11
Rot. Bonds3

About (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione

(2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione (PubChem CID 143975148) has the molecular formula C22H24N6O5S and a molecular weight of 484.54 g/mol. Its IUPAC name is (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione.

Molecular Properties

Compound Name(2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
PubChem CID143975148
Molecular FormulaC22H24N6O5S
Molecular Weight484.54 g/mol
Exact Mass484.15
IUPAC Name(2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione
SMILES[H]/N=C(\c1nccs1)c1nc2c(c(CC)c1O)N1C[C@@H](C)O[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C22H24N6O5S/c1-4-11-15-12(25-14(16(11)29)13(23)18-24-5-6-34-18)7-22(19(30)26-21(32)27-20(22)31)17-10(3)33-9(2)8-28(15)17/h5-6,9-10,17,23,29H,4,7-8H2,1-3H3,(H2,26,27,30,31,32)/b23-13-/t9-,10+,17?/m1/s1
InChIKeyNJGWRVGLRNLGJP-OIALQPLCSA-N
XLogP1.11
TPSA157.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione?
The IUPAC name of (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione (CID 143975148) is (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione.
What is the SMILES notation for (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione?
The canonical SMILES for (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione is [H]/N=C(\c1nccs1)c1nc2c(c(CC)c1O)N1C[C@@H](C)O[C@@H](C)C1C1(C2)C(=O)NC(=O)NC1=O.
What is the InChIKey of (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione?
The InChIKey is NJGWRVGLRNLGJP-OIALQPLCSA-N. The full InChI is InChI=1S/C22H24N6O5S/c1-4-11-15-12(25-14(16(11)29)13(23)18-24-5-6-34-18)7-22(19(30)26-21(32)27-20(22)31)17-10(3)33-9(2)8-28(15)17/h5-6,9-10,17,23,29H,4,7-8H2,1-3H3,(H2,26,27,30,31,32)/b23-13-/t9-,10+,17?/m1/s1.
What are the key properties of (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione?
(2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione has a molecular weight of 484.54 g/mol, XLogP of 1.11, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,4'S)-10'-ethyl-9'-hydroxy-2',4'-dimethyl-8'-(1,3-thiazole-2-carboximidoyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine]-2,4,6-trione is sourced from PubChem (CID 143975148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).