N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine

C17H16N4O3S — CID 139399182

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc2nc(Nc3nnc(C4=CC=CCC4OC)o3)sc2c1
InChIInChI=1S/C17H16N4O3S/c1-22-10-7-8-12-14(9-10)25-17(18-12)19-16-21-20-15(24-16)11-5-3-4-6-13(11)23-2/h3-5,7-9,13H,6H2,1-2H3,(H,18,19,21)
InChIKeyJBMFDGOSYMLXAQ-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.79
Rot. Bonds5

About N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 139399182) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine
PubChem CID139399182
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc2nc(Nc3nnc(C4=CC=CCC4OC)o3)sc2c1
InChIInChI=1S/C17H16N4O3S/c1-22-10-7-8-12-14(9-10)25-17(18-12)19-16-21-20-15(24-16)11-5-3-4-6-13(11)23-2/h3-5,7-9,13H,6H2,1-2H3,(H,18,19,21)
InChIKeyJBMFDGOSYMLXAQ-UHFFFAOYSA-N
XLogP3.79
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-5-phenyl-1,3,4-oxadiazol-2-amine
CID 6622265
5-(4-fluorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3,4-oxadiazol-2-amine
CID 7110023
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
N-(3,5-dichloro-4-fluorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 107575961
N-(3-chloro-5-fluorophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 107368348
N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-amine
CID 7110097
6-methoxy-N-(2-methylphenyl)-1,3-benzothiazol-2-amine
CID 79018404
N-(2,6-dibromophenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 107601400
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methyl-1,3-benzothiazol-5-amine
CID 43968479
N-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 53414489
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine (CID 139399182) is N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine is COc1ccc2nc(Nc3nnc(C4=CC=CCC4OC)o3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is JBMFDGOSYMLXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-22-10-7-8-12-14(9-10)25-17(18-12)19-16-21-20-15(24-16)11-5-3-4-6-13(11)23-2/h3-5,7-9,13H,6H2,1-2H3,(H,18,19,21).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine?
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 356.41 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(6-methoxycyclohexa-1,3-dien-1-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 139399182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).