3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C21H23N3O5S — CID 41146715

IUPAC3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1cc(-c2nnc(NC(=O)c3cccc(SC(C)C)c3)o2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5S/c1-12(2)30-15-8-6-7-13(9-15)19(25)22-21-24-23-20(29-21)14-10-16(26-3)18(28-5)17(11-14)27-4/h6-12H,1-5H3,(H,22,24,25)
InChIKeyPTDATXUUJRSLAF-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.52
Rot. Bonds8

About 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 41146715) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID41146715
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1cc(-c2nnc(NC(=O)c3cccc(SC(C)C)c3)o2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5S/c1-12(2)30-15-8-6-7-13(9-15)19(25)22-21-24-23-20(29-21)14-10-16(26-3)18(28-5)17(11-14)27-4/h6-12H,1-5H3,(H,22,24,25)
InChIKeyPTDATXUUJRSLAF-UHFFFAOYSA-N
XLogP4.52
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 41147051
3,5-dimethoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 41228441
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 41146905
3,4-dimethoxy-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7533120
7-methoxy-N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1-benzofuran-2-carboxamide
CID 41228877
N-[5-(1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 40957849
3-chloro-N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7655642
N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 7533132
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonylbenzamide
CID 7655762
N-[5-(2-methyl-1,3-thiazol-4-yl)-1,3,4-oxadiazol-2-yl]-3-propan-2-ylsulfanylbenzamide
CID 90602930
3,4-dimethoxy-N-[5-(3-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7577972
N-[5-(3-propan-2-ylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 41228667

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 41146715) is 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is COc1cc(-c2nnc(NC(=O)c3cccc(SC(C)C)c3)o2)cc(OC)c1OC.
What is the InChIKey of 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is PTDATXUUJRSLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-12(2)30-15-8-6-7-13(9-15)19(25)22-21-24-23-20(29-21)14-10-16(26-3)18(28-5)17(11-14)27-4/h6-12H,1-5H3,(H,22,24,25).
What are the key properties of 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 429.50 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylsulfanyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 41146715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).