4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol

C28H26Cl2N6O3S — CID 121420779

About 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol

4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol (PubChem CID 121420779) has the molecular formula C28H26Cl2N6O3S and a molecular weight of 597.53 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol
• PubChem CID: 121420779
• Molecular Formula: C28H26Cl2N6O3S
• Molecular Weight: 597.53 g/mol
• Exact Mass: 596.12
• IUPAC Name: 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol
• SMILES: Cc1cc(-c2nn[nH]n2)cc2sc(C3(O)CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)nc12
• InChI: InChI=1S/C28H26Cl2N6O3S/c1-14-11-16(26-32-35-36-33-26)12-21-23(14)31-27(40-21)28(37)9-7-17(8-10-28)38-13-18-24(34-39-25(18)15-5-6-15)22-19(29)3-2-4-20(22)30/h2-4,11-12,15,17,37H,5-10,13H2,1H3,(H,32,33,35,36)
• InChIKey: NYRNXERNGWECPB-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 122.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.53
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol?

The IUPAC name of 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol (CID 121420779) is 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol.

What is the SMILES notation for 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol?

The canonical SMILES for 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol is Cc1cc(-c2nn[nH]n2)cc2sc(C3(O)CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)nc12.

What is the InChIKey of 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol?

The InChIKey is NYRNXERNGWECPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N6O3S/c1-14-11-16(26-32-35-36-33-26)12-21-23(14)31-27(40-21)28(37)9-7-17(8-10-28)38-13-18-24(34-39-25(18)15-5-6-15)22-19(29)3-2-4-20(22)30/h2-4,11-12,15,17,37H,5-10,13H2,1H3,(H,32,33,35,36).

What are the key properties of 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol?

4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol has a molecular weight of 597.53 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-1-[4-methyl-6-(2H-tetrazol-5-yl)-1,3-benzothiazol-2-yl]cyclohexan-1-ol is sourced from PubChem (CID 121420779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).