1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

C34H38N8O3S — CID 162638653

About 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one

1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (PubChem CID 162638653) has the molecular formula C34H38N8O3S and a molecular weight of 638.80 g/mol. Its IUPAC name is 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• PubChem CID: 162638653
• Molecular Formula: C34H38N8O3S
• Molecular Weight: 638.80 g/mol
• Exact Mass: 638.28
• IUPAC Name: 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
• SMILES: O=C(CCn1cnnc1)N1CCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCn2ccnc2-c2cccc(c2)OCC1
• InChI: InChI=1S/C34H38N8O3S/c43-31(12-18-39-25-36-37-26-39)41-15-5-4-14-40(32(44)23-29-24-46-34(38-29)27-8-2-1-3-9-27)16-7-17-42-19-13-35-33(42)28-10-6-11-30(22-28)45-21-20-41/h1-3,6,8-11,13,19,22,24-26H,4-5,7,12,14-18,20-21,23H2
• InChIKey: VQKZEPONBHHNKA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 111.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.80
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?

The IUPAC name of 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one (CID 162638653) is 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one.

What is the SMILES notation for 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?

The canonical SMILES for 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is O=C(CCn1cnnc1)N1CCCCN(C(=O)Cc2csc(-c3ccccc3)n2)CCCn2ccnc2-c2cccc(c2)OCC1.

What is the InChIKey of 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?

The InChIKey is VQKZEPONBHHNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O3S/c43-31(12-18-39-25-36-37-26-39)41-15-5-4-14-40(32(44)23-29-24-46-34(38-29)27-8-2-1-3-9-27)16-7-17-42-19-13-35-33(42)28-10-6-11-30(22-28)45-21-20-41/h1-3,6,8-11,13,19,22,24-26H,4-5,7,12,14-18,20-21,23H2.

What are the key properties of 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one?

1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 638.80 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 162638653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).