1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide

C49H54Br2Cl2N5O6S2- — CID 157467028

About 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide (PubChem CID 157467028) has the molecular formula C49H54Br2Cl2N5O6S2- and a molecular weight of 1103.85 g/mol. Its IUPAC name is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide.

Molecular Properties

• Compound Name: 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide
• PubChem CID: 157467028
• Molecular Formula: C49H54Br2Cl2N5O6S2-
• Molecular Weight: 1103.85 g/mol
• Exact Mass: 1100.13
• IUPAC Name: 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide
• SMILES: Br.CCc1c(CC2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.[Br-]
• InChI: InChI=1S/C25H27ClN2O3S.C24H26ClN3O3S.2BrH/c1-4-19-16(10-15-11-18(12-15)25(29)30)6-5-7-20(19)24-28-27-23(32-24)17-8-9-22(21(26)13-17)31-14(2)3;1-4-18-16(11-28-12-17(13-28)24(29)30)6-5-7-19(18)23-27-26-22(32-23)15-8-9-21(20(25)10-15)31-14(2)3;;/h5-9,13-15,18H,4,10-12H2,1-3H3,(H,29,30);5-10,14,17H,4,11-13H2,1-3H3,(H,29,30);2*1H/p-1
• InChIKey: PIJHVLLXQSZQNI-UHFFFAOYSA-M
• XLogP: 9.50
• TPSA: 147.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.85
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide?

The IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide (CID 157467028) is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide.

What is the SMILES notation for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide?

The canonical SMILES for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide is Br.CCc1c(CC2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.[Br-].

What is the InChIKey of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide?

The InChIKey is PIJHVLLXQSZQNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27ClN2O3S.C24H26ClN3O3S.2BrH/c1-4-19-16(10-15-11-18(12-15)25(29)30)6-5-7-20(19)24-28-27-23(32-24)17-8-9-22(21(26)13-17)31-14(2)3;1-4-18-16(11-28-12-17(13-28)24(29)30)6-5-7-19(18)23-27-26-22(32-23)15-8-9-21(20(25)10-15)31-14(2)3;;/h5-9,13-15,18H,4,10-12H2,1-3H3,(H,29,30);5-10,14,17H,4,11-13H2,1-3H3,(H,29,30);2*1H/p-1.

What are the key properties of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide?

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide has a molecular weight of 1103.85 g/mol, XLogP of 9.50, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;3-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]cyclobutane-1-carboxylic acid;bromide;hydrobromide is sourced from PubChem (CID 157467028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).