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

C20H20N2OS — CID 155249841

IUPAC6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole
SMILESCC(C)c1noc2cc(CC(C)c3nsc4ccccc34)ccc12
InChIInChI=1S/C20H20N2OS/c1-12(2)19-15-9-8-14(11-17(15)23-21-19)10-13(3)20-16-6-4-5-7-18(16)24-22-20/h4-9,11-13H,10H2,1-3H3
InChIKeyNVUOENTYZBPAFF-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.91
Rot. Bonds4

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

6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole (PubChem CID 155249841) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole.

Molecular Properties

Compound Name6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole
PubChem CID155249841
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole
SMILESCC(C)c1noc2cc(CC(C)c3nsc4ccccc34)ccc12
InChIInChI=1S/C20H20N2OS/c1-12(2)19-15-9-8-14(11-17(15)23-21-19)10-13(3)20-16-6-4-5-7-18(16)24-22-20/h4-9,11-13H,10H2,1-3H3
InChIKeyNVUOENTYZBPAFF-UHFFFAOYSA-N
XLogP5.91
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-N-methyl-1,2-benzothiazole-3-carboxamide
CID 10253984
N-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-N-methyl-1,2-benzothiazole-3-carboxamide
CID 10433258
3-Methyl-4-methylsulfanyl-6-phenyl-benzo[d]isoxazole
CID 13999366
p-Phenylene benzisoxazole
CID 46243514
3-[3-[4-(1,2-Benzothiazol-3-yl)piperidin-1-yl]propyl]-6-fluoro-1,2-benzoxazole
CID 13324097
5-Fluoro-3-[(5-methylthiophen-2-yl)methyl]-1,2-benzoxazole
CID 23543534
3-[1-[4-(1,2-Benzothiazol-3-yl)piperidin-1-yl]prop-2-enyl]-6-fluoro-1,2-benzoxazole
CID 70353458
5-Methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-6-propyl-1,2-benzoxazole
CID 144137728
3-Methyl-6-phenylbenzo[d]isoxazole
CID 4371882
3-Methyl-4-methylsulfanyl-6-thiophen-2-yl-1,2-benzoxazole
CID 13999372
3-methyl-4-methylsulfanyl-6-[(E)-2-phenylethenyl]-1,2-benzoxazole
CID 15646107
3-(4-Methylphenyl)-1,2-benzoxazole
CID 139042087

Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole?
The IUPAC name of 6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole (CID 155249841) is 6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole.
What is the SMILES notation for 6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole?
The canonical SMILES for 6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole is CC(C)c1noc2cc(CC(C)c3nsc4ccccc34)ccc12.
What is the InChIKey of 6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole?
The InChIKey is NVUOENTYZBPAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-12(2)19-15-9-8-14(11-17(15)23-21-19)10-13(3)20-16-6-4-5-7-18(16)24-22-20/h4-9,11-13H,10H2,1-3H3.
What are the key properties of 6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole?
6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole has a molecular weight of 336.46 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,2-benzothiazol-3-yl)propyl]-3-propan-2-yl-1,2-benzoxazole is sourced from PubChem (CID 155249841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).