N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide

C23H34N4O3S — CID 24620253

IUPACN-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCC1CN(C(C)(C)CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC(C)O1
InChIInChI=1S/C23H34N4O3S/c1-14-11-27(12-15(2)30-14)23(3,4)13-24-19(28)10-9-18-25-21(29)20-16-7-5-6-8-17(16)31-22(20)26-18/h14-15H,5-13H2,1-4H3,(H,24,28)(H,25,26,29)
InChIKeyFWAGKUDMEXUZSC-UHFFFAOYSA-N
MW446.62 g/mol
LogP2.80
Rot. Bonds6

About N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide

N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 24620253) has the molecular formula C23H34N4O3S and a molecular weight of 446.62 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID24620253
Molecular FormulaC23H34N4O3S
Molecular Weight446.62 g/mol
Exact Mass446.24
IUPAC NameN-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCC1CN(C(C)(C)CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC(C)O1
InChIInChI=1S/C23H34N4O3S/c1-14-11-27(12-15(2)30-14)23(3,4)13-24-19(28)10-9-18-25-21(29)20-16-7-5-6-8-17(16)31-22(20)26-18/h14-15H,5-13H2,1-4H3,(H,24,28)(H,25,26,29)
InChIKeyFWAGKUDMEXUZSC-UHFFFAOYSA-N
XLogP2.80
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide with MolForge

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Related Compounds

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-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-tert-butylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 24548375
N-(2-amino-2-methylpropyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide;hydrochloride
CID 119628909
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
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
N-[2-(4-methoxyphenyl)ethyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595396
N-[(3-fluorophenyl)methyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 94041953
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
N-[(1R)-1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 26011590
N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 17482538
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 42004858

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (CID 24620253) is N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.
What is the SMILES notation for N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is CC1CN(C(C)(C)CNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC(C)O1.
What is the InChIKey of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is FWAGKUDMEXUZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S/c1-14-11-27(12-15(2)30-14)23(3,4)13-24-19(28)10-9-18-25-21(29)20-16-7-5-6-8-17(16)31-22(20)26-18/h14-15H,5-13H2,1-4H3,(H,24,28)(H,25,26,29).
What are the key properties of N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 446.62 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 24620253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).