1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

C28H33N5O2S — CID 110065957

About 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone

1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (PubChem CID 110065957) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
• PubChem CID: 110065957
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone
• SMILES: CCc1nnsc1C(=O)N1Cc2ccccc2N(C(C)=O)CC[C@@H]2CC[C@H](C1)N2Cc1ccccc1
• InChI: InChI=1S/C28H33N5O2S/c1-3-25-27(36-30-29-25)28(35)31-18-22-11-7-8-12-26(22)32(20(2)34)16-15-23-13-14-24(19-31)33(23)17-21-9-5-4-6-10-21/h4-12,23-24H,3,13-19H2,1-2H3/t23-,24+/m0/s1
• InChIKey: AFELBLACFDFGSD-BJKOFHAPSA-N
• XLogP: 4.53
• TPSA: 69.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

The IUPAC name of 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone (CID 110065957) is 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone.

What is the SMILES notation for 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

The canonical SMILES for 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is CCc1nnsc1C(=O)N1Cc2ccccc2N(C(C)=O)CC[C@@H]2CC[C@H](C1)N2Cc1ccccc1.

What is the InChIKey of 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

The InChIKey is AFELBLACFDFGSD-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-3-25-27(36-30-29-25)28(35)31-18-22-11-7-8-12-26(22)32(20(2)34)16-15-23-13-14-24(19-31)33(23)17-21-9-5-4-6-10-21/h4-12,23-24H,3,13-19H2,1-2H3/t23-,24+/m0/s1.

What are the key properties of 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone?

1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone has a molecular weight of 503.67 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,14S)-17-benzyl-3-(4-ethylthiadiazole-5-carbonyl)-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-11-yl]ethanone is sourced from PubChem (CID 110065957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).