2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole

C18H15N3O4S — CID 92644970

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccc(-c2nnc(CSc3nc4ccccc4o3)o2)cc1OC
InChIInChI=1S/C18H15N3O4S/c1-22-14-8-7-11(9-15(14)23-2)17-21-20-16(25-17)10-26-18-19-12-5-3-4-6-13(12)24-18/h3-9H,10H2,1-2H3
InChIKeyQXNNARMYDPTNHM-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.19
Rot. Bonds6

About 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole (PubChem CID 92644970) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole
PubChem CID92644970
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole
SMILESCOc1ccc(-c2nnc(CSc3nc4ccccc4o3)o2)cc1OC
InChIInChI=1S/C18H15N3O4S/c1-22-14-8-7-11(9-15(14)23-2)17-21-20-16(25-17)10-26-18-19-12-5-3-4-6-13(12)24-18/h3-9H,10H2,1-2H3
InChIKeyQXNNARMYDPTNHM-UHFFFAOYSA-N
XLogP4.19
TPSA83.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
2-(3,4-dimethoxyphenyl)-5-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 92645083
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931
2-[(4-phenylphenyl)sulfanylmethyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
CID 60519118
2-(3,4-dimethoxyphenyl)-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 17384873
2-(4-methoxyphenyl)-5-[(3-methoxyphenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 35042305
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 654707
2-(3,4-dimethoxyphenyl)-5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazole
CID 110655896
N-[3-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,2,4-triazol-4-yl]-1-phenylmethanimine
CID 71948437
5-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]furan-2-carboxamide
CID 1200839
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
N-benzyl-5-[[5-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2420408

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole (CID 92644970) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole is COc1ccc(-c2nnc(CSc3nc4ccccc4o3)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole?
The InChIKey is QXNNARMYDPTNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c1-22-14-8-7-11(9-15(14)23-2)17-21-20-16(25-17)10-26-18-19-12-5-3-4-6-13(12)24-18/h3-9H,10H2,1-2H3.
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole has a molecular weight of 369.40 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3-benzoxazole is sourced from PubChem (CID 92644970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).