2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole

C22H18F2N2O4S — CID 167983192

IUPAC2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole
SMILESCOc1cc2ccccc2cc1-c1nnc(CS(=O)(=O)Cc2ccc(C(F)F)cc2)o1
InChIInChI=1S/C22H18F2N2O4S/c1-29-19-11-17-5-3-2-4-16(17)10-18(19)22-26-25-20(30-22)13-31(27,28)12-14-6-8-15(9-7-14)21(23)24/h2-11,21H,12-13H2,1H3
InChIKeyRUURQJIPGSFNQE-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.95
Rot. Bonds7

About 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole

2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole (PubChem CID 167983192) has the molecular formula C22H18F2N2O4S and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole
PubChem CID167983192
Molecular FormulaC22H18F2N2O4S
Molecular Weight444.46 g/mol
Exact Mass444.10
IUPAC Name2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole
SMILESCOc1cc2ccccc2cc1-c1nnc(CS(=O)(=O)Cc2ccc(C(F)F)cc2)o1
InChIInChI=1S/C22H18F2N2O4S/c1-29-19-11-17-5-3-2-4-16(17)10-18(19)22-26-25-20(30-22)13-31(27,28)12-14-6-8-15(9-7-14)21(23)24/h2-11,21H,12-13H2,1H3
InChIKeyRUURQJIPGSFNQE-UHFFFAOYSA-N
XLogP4.95
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenol
CID 135971504
N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
CID 21108916
[5-(2,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 55034671
[5-(5-ethyl-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 82475517
2-(chloromethyl)-5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 18070785
2-(4-methoxyphenyl)-N-[2-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]acetamide
CID 110321732
2-[4-(difluoromethoxy)-3-methoxyphenyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 19550804
N-benzyl-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 110652615
N-[(4-methoxyphenyl)methyl]-3-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334732
(2S)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(6-methoxynaphthalen-2-yl)-N-propan-2-ylpropanamide
CID 55937828
5-chloro-N-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methoxybenzenesulfonamide
CID 110319082
1-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62138105

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole (CID 167983192) is 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole is COc1cc2ccccc2cc1-c1nnc(CS(=O)(=O)Cc2ccc(C(F)F)cc2)o1.
What is the InChIKey of 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole?
The InChIKey is RUURQJIPGSFNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O4S/c1-29-19-11-17-5-3-2-4-16(17)10-18(19)22-26-25-20(30-22)13-31(27,28)12-14-6-8-15(9-7-14)21(23)24/h2-11,21H,12-13H2,1H3.
What are the key properties of 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole?
2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole has a molecular weight of 444.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 167983192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).