N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C23H22N4O2S — CID 57397373

IUPACN-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCOc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1
InChIInChI=1S/C23H22N4O2S/c1-14-26-27-22(29-14)18-12-11-16(13-19(18)28-2)24-23-25-21-17(9-6-10-20(21)30-23)15-7-4-3-5-8-15/h3-5,7-8,11-13,17H,6,9-10H2,1-2H3,(H,24,25)
InChIKeyVGHUJEFEILOOKQ-UHFFFAOYSA-N
MW418.52 g/mol
LogP5.72
Rot. Bonds5

About N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 57397373) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID57397373
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESCOc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1
InChIInChI=1S/C23H22N4O2S/c1-14-26-27-22(29-14)18-12-11-16(13-19(18)28-2)24-23-25-21-17(9-6-10-20(21)30-23)15-7-4-3-5-8-15/h3-5,7-8,11-13,17H,6,9-10H2,1-2H3,(H,24,25)
InChIKeyVGHUJEFEILOOKQ-UHFFFAOYSA-N
XLogP5.72
TPSA73.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 57397373) is N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-c1nnc(C)o1.
What is the InChIKey of N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is VGHUJEFEILOOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-14-26-27-22(29-14)18-12-11-16(13-19(18)28-2)24-23-25-21-17(9-6-10-20(21)30-23)15-7-4-3-5-8-15/h3-5,7-8,11-13,17H,6,9-10H2,1-2H3,(H,24,25).
What are the key properties of N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 418.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 57397373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).