2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide

C21H24N6O4S2 — CID 24542916

IUPAC2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NNC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C21H24N6O4S2/c28-16(25-26-18(29)13-11-32-21(22-13)27-7-9-31-10-8-27)6-5-15-23-19(30)17-12-3-1-2-4-14(12)33-20(17)24-15/h11H,1-10H2,(H,25,28)(H,26,29)(H,23,24,30)
InChIKeyHOSFDIZKPXIHMG-UHFFFAOYSA-N
MW488.60 g/mol
LogP1.55
Rot. Bonds5

About 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide

2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide (PubChem CID 24542916) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide
PubChem CID24542916
Molecular FormulaC21H24N6O4S2
Molecular Weight488.60 g/mol
Exact Mass488.13
IUPAC Name2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NNC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C21H24N6O4S2/c28-16(25-26-18(29)13-11-32-21(22-13)27-7-9-31-10-8-27)6-5-15-23-19(30)17-12-3-1-2-4-14(12)33-20(17)24-15/h11H,1-10H2,(H,25,28)(H,26,29)(H,23,24,30)
InChIKeyHOSFDIZKPXIHMG-UHFFFAOYSA-N
XLogP1.55
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide with MolForge

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Related Compounds

N'-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24596523
N-[2-(oxolan-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 55544773
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 162016193
3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24658302
N'-[3-(2,4-dimethylphenyl)propanoyl]-2-morpholin-4-yl-1,3-thiazole-4-carbohydrazide
CID 41452787
N-(3,5-dimethylphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide;N-(3,5-dimethylphenyl)-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide;methane
CID 159491101
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
N-cycloheptyl-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930439
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 166206068
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 7901265
N-(4-benzyl-1,3-thiazol-2-yl)-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 167832495

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide (CID 24542916) is 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide is O=C(CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NNC(=O)c1csc(N2CCOCC2)n1.
What is the InChIKey of 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide?
The InChIKey is HOSFDIZKPXIHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c28-16(25-26-18(29)13-11-32-21(22-13)27-7-9-31-10-8-27)6-5-15-23-19(30)17-12-3-1-2-4-14(12)33-20(17)24-15/h11H,1-10H2,(H,25,28)(H,26,29)(H,23,24,30).
What are the key properties of 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide?
2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 488.60 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N'-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoyl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 24542916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).