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

C38H42N14O2S2 — CID 158521654

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

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-piperidin-4-yl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 158521654) has the molecular formula C38H42N14O2S2 and a molecular weight of 790.98 g/mol. Its IUPAC name is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-piperidin-4-yl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-piperidin-4-yl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
• PubChem CID: 158521654
• Molecular Formula: C38H42N14O2S2
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.31
• IUPAC Name: 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-piperidin-4-yl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
• SMILES: CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.c1cc(-n2cnnn2)ccc1OCc1csc(C2CCNCC2)n1
• InChI: InChI=1S/C22H24N8OS.C16H18N6OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30;1-3-15(4-2-14(1)22-11-18-20-21-22)23-9-13-10-24-16(19-13)12-5-7-17-8-6-12/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3;1-4,10-12,17H,5-9H2
• InChIKey: HMHDLALEYFFZQX-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 172.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-piperidin-4-yl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 158521654) is 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-piperidin-4-yl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

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

The canonical SMILES for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-piperidin-4-yl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1.c1cc(-n2cnnn2)ccc1OCc1csc(C2CCNCC2)n1.

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

The InChIKey is HMHDLALEYFFZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS.C16H18N6OS/c1-2-16-11-23-22(24-12-16)29-9-7-17(8-10-29)21-26-18(14-32-21)13-31-20-5-3-19(4-6-20)30-15-25-27-28-30;1-3-15(4-2-14(1)22-11-18-20-21-22)23-9-13-10-24-16(19-13)12-5-7-17-8-6-12/h3-6,11-12,14-15,17H,2,7-10,13H2,1H3;1-4,10-12,17H,5-9H2.

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

2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-piperidin-4-yl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 790.98 g/mol, XLogP of 5.60, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole;2-piperidin-4-yl-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 158521654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).