4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole

C30H30N4OS — CID 134314966

IUPAC4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole
SMILESCC(C)c1cc(-c2nc3c(C(C)CCC(C)c4cccc5scnc45)cccc3o2)cc2[nH]cnc12
InChIInChI=1S/C30H30N4OS/c1-17(2)23-13-20(14-24-27(23)32-15-31-24)30-34-28-21(7-5-9-25(28)35-30)18(3)11-12-19(4)22-8-6-10-26-29(22)33-16-36-26/h5-10,13-19H,11-12H2,1-4H3,(H,31,32)
InChIKeyZLNKRRVMHPSVSB-UHFFFAOYSA-N
MW494.66 g/mol
LogP8.79
Rot. Bonds7

About 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole

4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole (PubChem CID 134314966) has the molecular formula C30H30N4OS and a molecular weight of 494.66 g/mol. Its IUPAC name is 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole
PubChem CID134314966
Molecular FormulaC30H30N4OS
Molecular Weight494.66 g/mol
Exact Mass494.21
IUPAC Name4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole
SMILESCC(C)c1cc(-c2nc3c(C(C)CCC(C)c4cccc5scnc45)cccc3o2)cc2[nH]cnc12
InChIInChI=1S/C30H30N4OS/c1-17(2)23-13-20(14-24-27(23)32-15-31-24)30-34-28-21(7-5-9-25(28)35-30)18(3)11-12-19(4)22-8-6-10-26-29(22)33-16-36-26/h5-10,13-19H,11-12H2,1-4H3,(H,31,32)
InChIKeyZLNKRRVMHPSVSB-UHFFFAOYSA-N
XLogP8.79
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 58.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole?
The IUPAC name of 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole (CID 134314966) is 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole is CC(C)c1cc(-c2nc3c(C(C)CCC(C)c4cccc5scnc45)cccc3o2)cc2[nH]cnc12.
What is the InChIKey of 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole?
The InChIKey is ZLNKRRVMHPSVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4OS/c1-17(2)23-13-20(14-24-27(23)32-15-31-24)30-34-28-21(7-5-9-25(28)35-30)18(3)11-12-19(4)22-8-6-10-26-29(22)33-16-36-26/h5-10,13-19H,11-12H2,1-4H3,(H,31,32).
What are the key properties of 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole?
4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole has a molecular weight of 494.66 g/mol, XLogP of 8.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1,3-benzothiazol-4-yl)hexan-2-yl]-2-(7-propan-2-yl-3H-benzimidazol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 134314966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).