4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine

C46H38N14O2S2 — CID 170172224

About 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine

4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine (PubChem CID 170172224) has the molecular formula C46H38N14O2S2 and a molecular weight of 883.04 g/mol. Its IUPAC name is 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine
• PubChem CID: 170172224
• Molecular Formula: C46H38N14O2S2
• Molecular Weight: 883.04 g/mol
• Exact Mass: 882.27
• IUPAC Name: 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine
• SMILES: Cc1nc(-c2ccccc2)c(Oc2ccnc(Nc3cccc(Cc4nn[nH]n4)c3)c2)s1.Cc1nc(-c2ccccc2)c(Oc2ccnc(Nc3cccc(Cc4nn[nH]n4)c3)c2)s1
• InChI: InChI=1S/2C23H19N7OS/c2*1-15-25-22(17-7-3-2-4-8-17)23(32-15)31-19-10-11-24-20(14-19)26-18-9-5-6-16(12-18)13-21-27-29-30-28-21/h2*2-12,14H,13H2,1H3,(H,24,26)(H,27,28,29,30)
• InChIKey: RXAYBKXQQVSYHE-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 203.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.04
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine?

The IUPAC name of 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine (CID 170172224) is 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine.

What is the SMILES notation for 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine?

The canonical SMILES for 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine is Cc1nc(-c2ccccc2)c(Oc2ccnc(Nc3cccc(Cc4nn[nH]n4)c3)c2)s1.Cc1nc(-c2ccccc2)c(Oc2ccnc(Nc3cccc(Cc4nn[nH]n4)c3)c2)s1.

What is the InChIKey of 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine?

The InChIKey is RXAYBKXQQVSYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H19N7OS/c2*1-15-25-22(17-7-3-2-4-8-17)23(32-15)31-19-10-11-24-20(14-19)26-18-9-5-6-16(12-18)13-21-27-29-30-28-21/h2*2-12,14H,13H2,1H3,(H,24,26)(H,27,28,29,30).

What are the key properties of 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine?

4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine has a molecular weight of 883.04 g/mol, XLogP of 10.31, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)oxy]-N-[3-(2H-tetrazol-5-ylmethyl)phenyl]pyridin-2-amine is sourced from PubChem (CID 170172224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).