1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C27H35N7O2S — CID 110071457

About 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 110071457) has the molecular formula C27H35N7O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• PubChem CID: 110071457
• Molecular Formula: C27H35N7O2S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.26
• IUPAC Name: 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• SMILES: CC(=O)N1CCC2CCCC(CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2Cc1nccs1
• InChI: InChI=1S/C27H35N7O2S/c1-21(35)33-14-11-23-7-4-8-24(34(23)18-26-29-12-15-37-26)17-31(16-22-6-2-3-9-25(22)33)27(36)10-5-13-32-20-28-19-30-32/h2-3,6,9,12,15,19-20,23-24H,4-5,7-8,10-11,13-14,16-18H2,1H3
• InChIKey: RHWBBJXOJFHZLO-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 87.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?

The IUPAC name of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 110071457) is 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

What is the SMILES notation for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?

The canonical SMILES for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is CC(=O)N1CCC2CCCC(CN(C(=O)CCCn3cncn3)Cc3ccccc31)N2Cc1nccs1.

What is the InChIKey of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?

The InChIKey is RHWBBJXOJFHZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S/c1-21(35)33-14-11-23-7-4-8-24(34(23)18-26-29-12-15-37-26)17-31(16-22-6-2-3-9-25(22)33)27(36)10-5-13-32-20-28-19-30-32/h2-3,6,9,12,15,19-20,23-24H,4-5,7-8,10-11,13-14,16-18H2,1H3.

What are the key properties of 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?

1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 521.69 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[11-acetyl-18-(1,3-thiazol-2-ylmethyl)-3,11,18-triazatricyclo[12.3.1.05,10]octadeca-5,7,9-trien-3-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 110071457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).