2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

C69H75N21O6S3 — CID 162209538

About 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 162209538) has the molecular formula C69H75N21O6S3 and a molecular weight of 1390.70 g/mol. Its IUPAC name is 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
• PubChem CID: 162209538
• Molecular Formula: C69H75N21O6S3
• Molecular Weight: 1390.70 g/mol
• Exact Mass: 1389.54
• IUPAC Name: 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
• SMILES: CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
• InChI: InChI=1S/3C23H25N7O2S/c3*1-2-16-11-24-23(25-12-16)32-21-7-3-17(4-8-21)22-27-18(14-33-22)13-31-20-9-5-19(6-10-20)30-15-26-28-29-30/h3*5-6,9-12,14-15,17,21H,2-4,7-8,13H2,1H3
• InChIKey: ZSQRTCPFQMRJKG-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 302.19 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.70
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?

The IUPAC name of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 162209538) is 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

What is the SMILES notation for 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?

The canonical SMILES for 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.CCc1cnc(OC2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.

What is the InChIKey of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?

The InChIKey is ZSQRTCPFQMRJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H25N7O2S/c3*1-2-16-11-24-23(25-12-16)32-21-7-3-17(4-8-21)22-27-18(14-33-22)13-31-20-9-5-19(6-10-20)30-15-26-28-29-30/h3*5-6,9-12,14-15,17,21H,2-4,7-8,13H2,1H3.

What are the key properties of 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?

2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 1390.70 g/mol, XLogP of 12.47, 24 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-ethylpyrimidin-2-yl)oxycyclohexyl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 162209538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).