4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide

C22H20N4O4S — CID 17037304

IUPAC4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide
SMILESNC(=O)c1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCSCC43)C2=O)cc1
InChIInChI=1S/C22H20N4O4S/c23-18(27)13-5-7-15(8-6-13)26-20(29)22(19(28)24-21(26)30)11-14-3-1-2-4-16(14)25-9-10-31-12-17(22)25/h1-8,17H,9-12H2,(H2,23,27)(H,24,28,30)
InChIKeyDDMCZWSOIGUACF-UHFFFAOYSA-N
MW436.49 g/mol
LogP1.53
Rot. Bonds2

About 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide

4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide (PubChem CID 17037304) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide.

Molecular Properties

Compound Name4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide
PubChem CID17037304
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide
SMILESNC(=O)c1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCSCC43)C2=O)cc1
InChIInChI=1S/C22H20N4O4S/c23-18(27)13-5-7-15(8-6-13)26-20(29)22(19(28)24-21(26)30)11-14-3-1-2-4-16(14)25-9-10-31-12-17(22)25/h1-8,17H,9-12H2,(H2,23,27)(H,24,28,30)
InChIKeyDDMCZWSOIGUACF-UHFFFAOYSA-N
XLogP1.53
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4'aR,5R)-1-propan-2-ylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
CID 124804733
(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7678416
1-(4-chlorophenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4890791
(4'aS,5R)-1-(4-fluorophenyl)-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7678255
1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 17037322
(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 124818668
3'-benzyl-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4898529
(4'aR,5S)-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-2,4,6-trione
CID 100888543
(3R,4aS,5S)-1'-(4-chlorophenyl)-8-nitro-2',4',6'-trioxospiro[1,2,3,4,4a,6-hexahydrobenzo[f]quinolizine-5,5'-1,3-diazinane]-3-carboxamide
CID 26314023
(5S,6'aS)-3'-nitro-1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 100890441
ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate
CID 4899567
(4'aS,5R)-1,3'-diphenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 98442341

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide?
The IUPAC name of 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide (CID 17037304) is 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide.
What is the SMILES notation for 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide?
The canonical SMILES for 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide is NC(=O)c1ccc(N2C(=O)NC(=O)C3(Cc4ccccc4N4CCSCC43)C2=O)cc1.
What is the InChIKey of 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide?
The InChIKey is DDMCZWSOIGUACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c23-18(27)13-5-7-15(8-6-13)26-20(29)22(19(28)24-21(26)30)11-14-3-1-2-4-16(14)25-9-10-31-12-17(22)25/h1-8,17H,9-12H2,(H2,23,27)(H,24,28,30).
What are the key properties of 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide?
4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide has a molecular weight of 436.49 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide is sourced from PubChem (CID 17037304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).