tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate

C20H21FN4O4S — CID 140547111

IUPACtert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate
SMILESCOc1ccc(CSc2nnc(-c3ccnc(NC(=O)OC(C)(C)C)c3)o2)cc1F
InChIInChI=1S/C20H21FN4O4S/c1-20(2,3)29-18(26)23-16-10-13(7-8-22-16)17-24-25-19(28-17)30-11-12-5-6-15(27-4)14(21)9-12/h5-10H,11H2,1-4H3,(H,22,23,26)
InChIKeyDXAAKBIJLCSNLP-UHFFFAOYSA-N
MW432.48 g/mol
LogP4.92
Rot. Bonds6

About tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate (PubChem CID 140547111) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate
PubChem CID140547111
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Nametert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate
SMILESCOc1ccc(CSc2nnc(-c3ccnc(NC(=O)OC(C)(C)C)c3)o2)cc1F
InChIInChI=1S/C20H21FN4O4S/c1-20(2,3)29-18(26)23-16-10-13(7-8-22-16)17-24-25-19(28-17)30-11-12-5-6-15(27-4)14(21)9-12/h5-10H,11H2,1-4H3,(H,22,23,26)
InChIKeyDXAAKBIJLCSNLP-UHFFFAOYSA-N
XLogP4.92
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

1-benzyl-3-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]urea
CID 68663676
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
2-(3,4-dimethoxyphenyl)-5-[[4-(2,2,2-trifluoroethoxy)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 60524480
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 7548777
tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 68827357
tert-butyl N-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]carbamate
CID 84818701
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]propanoate
CID 22063539
tert-butyl N-[4-[[3-[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]sulfanylmethyl]-2-pyridinyl]carbamate
CID 24996166
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
tert-butyl N-[4-[2-[(3-fluoro-4-methoxyphenyl)methylamino]-2-oxoethyl]phenyl]carbamate
CID 78865056
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate (CID 140547111) is tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate is COc1ccc(CSc2nnc(-c3ccnc(NC(=O)OC(C)(C)C)c3)o2)cc1F.
What is the InChIKey of tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate?
The InChIKey is DXAAKBIJLCSNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-20(2,3)29-18(26)23-16-10-13(7-8-22-16)17-24-25-19(28-17)30-11-12-5-6-15(27-4)14(21)9-12/h5-10H,11H2,1-4H3,(H,22,23,26).
What are the key properties of tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate has a molecular weight of 432.48 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 140547111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).