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

C25H33N3O2S — CID 17482538

IUPACN-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCC(NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3O2S/c1-14(25-11-15-8-16(12-25)10-17(9-15)13-25)26-21(29)7-6-20-27-23(30)22-18-4-2-3-5-19(18)31-24(22)28-20/h14-17H,2-13H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyUNABDHQHUWJTBD-UHFFFAOYSA-N
MW439.63 g/mol
LogP4.52
Rot. Bonds5

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

N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide (PubChem CID 17482538) has the molecular formula C25H33N3O2S and a molecular weight of 439.63 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
PubChem CID17482538
Molecular FormulaC25H33N3O2S
Molecular Weight439.63 g/mol
Exact Mass439.23
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
SMILESCC(NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H33N3O2S/c1-14(25-11-15-8-16(12-25)10-17(9-15)13-25)26-21(29)7-6-20-27-23(30)22-18-4-2-3-5-19(18)31-24(22)28-20/h14-17H,2-13H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyUNABDHQHUWJTBD-UHFFFAOYSA-N
XLogP4.52
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]propanediamide
CID 31062585
3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 92746012
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
3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 166193797
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl)propanamide
CID 20930450
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-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 26682355
N-(1-hydroxypropan-2-yl)-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 78856485
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
methyl 2-[3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoylamino]bicyclo[4.1.0]heptane-2-carboxylate
CID 166342121
4-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)butanoic acid
CID 28888447

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The IUPAC name of 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) is N-[1-(1-adamantyl)ethyl]-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-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is CC(NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
The InChIKey is UNABDHQHUWJTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2S/c1-14(25-11-15-8-16(12-25)10-17(9-15)13-25)26-21(29)7-6-20-27-23(30)22-18-4-2-3-5-19(18)31-24(22)28-20/h14-17H,2-13H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide?
N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide has a molecular weight of 439.63 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide is sourced from PubChem (CID 17482538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).