5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole

C30H29N3O2S — CID 134331954

IUPAC5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc2cc(CC(C)c3onc4cc(CC(C)c5nsc6ccccc56)ccc34)ccc2o1
InChIInChI=1S/C30H29N3O2S/c1-17(2)30-31-25-16-21(10-12-26(25)34-30)14-19(4)29-22-11-9-20(15-24(22)32-35-29)13-18(3)28-23-7-5-6-8-27(23)36-33-28/h5-12,15-19H,13-14H2,1-4H3
InChIKeySCBKQHWDMKQBKK-UHFFFAOYSA-N
MW495.65 g/mol
LogP8.39
Rot. Bonds7

About 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole

5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole (PubChem CID 134331954) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole
PubChem CID134331954
Molecular FormulaC30H29N3O2S
Molecular Weight495.65 g/mol
Exact Mass495.20
IUPAC Name5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole
SMILESCC(C)c1nc2cc(CC(C)c3onc4cc(CC(C)c5nsc6ccccc56)ccc34)ccc2o1
InChIInChI=1S/C30H29N3O2S/c1-17(2)30-31-25-16-21(10-12-26(25)34-30)14-19(4)29-22-11-9-20(15-24(22)32-35-29)13-18(3)28-23-7-5-6-8-27(23)36-33-28/h5-12,15-19H,13-14H2,1-4H3
InChIKeySCBKQHWDMKQBKK-UHFFFAOYSA-N
XLogP8.39
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole?
The IUPAC name of 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole (CID 134331954) is 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole.
What is the SMILES notation for 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole?
The canonical SMILES for 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole is CC(C)c1nc2cc(CC(C)c3onc4cc(CC(C)c5nsc6ccccc56)ccc34)ccc2o1.
What is the InChIKey of 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole?
The InChIKey is SCBKQHWDMKQBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-17(2)30-31-25-16-21(10-12-26(25)34-30)14-19(4)29-22-11-9-20(15-24(22)32-35-29)13-18(3)28-23-7-5-6-8-27(23)36-33-28/h5-12,15-19H,13-14H2,1-4H3.
What are the key properties of 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole?
5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole has a molecular weight of 495.65 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[6-[2-(1,2-benzothiazol-3-yl)propyl]-2,1-benzoxazol-3-yl]propyl]-2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 134331954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).