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

C24H25N5O2S — CID 26682355

About 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

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 (PubChem CID 26682355) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 26682355
• Molecular Formula: C24H25N5O2S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.17
• IUPAC Name: 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
• SMILES: C[C@@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(-n2ccnc2)cc1
• InChI: InChI=1S/C24H25N5O2S/c1-15(16-6-8-17(9-7-16)29-13-12-25-14-29)26-21(30)11-10-20-27-23(31)22-18-4-2-3-5-19(18)32-24(22)28-20/h6-9,12-15H,2-5,10-11H2,1H3,(H,26,30)(H,27,28,31)/t15-/m1/s1
• InChIKey: FVOIBDGKOXPMDE-OAHLLOKOSA-N
• XLogP: 3.86
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H](NC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)c1ccc(-n2ccnc2)cc1.

What is the InChIKey of 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?

The InChIKey is FVOIBDGKOXPMDE-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-15(16-6-8-17(9-7-16)29-13-12-25-14-29)26-21(30)11-10-20-27-23(31)22-18-4-2-3-5-19(18)32-24(22)28-20/h6-9,12-15H,2-5,10-11H2,1H3,(H,26,30)(H,27,28,31)/t15-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 447.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 26682355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).