4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide

C18H14N4O5S — CID 2707016

IUPAC4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H14N4O5S/c19-16(24)10-1-4-12(5-2-10)20-15(23)8-28-18-22-21-17(27-18)11-3-6-13-14(7-11)26-9-25-13/h1-7H,8-9H2,(H2,19,24)(H,20,23)
InChIKeyBKADTFUHMWEOKV-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.30
Rot. Bonds6

About 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide

4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (PubChem CID 2707016) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
PubChem CID2707016
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
InChIInChI=1S/C18H14N4O5S/c19-16(24)10-1-4-12(5-2-10)20-15(23)8-28-18-22-21-17(27-18)11-3-6-13-14(7-11)26-9-25-13/h1-7H,8-9H2,(H2,19,24)(H,20,23)
InChIKeyBKADTFUHMWEOKV-UHFFFAOYSA-N
XLogP2.30
TPSA129.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide with MolForge

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Related Compounds

1,3,4-Oxadiazol-2-amine, 5-(1,3-benzodioxol-5-yl)-N-phenyl-
CID 100596
4-(2-{[5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamido)benzoic acid
CID 2392265
N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}-2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide (8e)
CID 122362929
5-(1,3-benzodioxol-5-yl)-N-(2,4-dimethylphenyl)-1,3,4-oxadiazol-2-amine
CID 331715
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1084439
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2109668
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155755
2-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 2572682
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 2092783
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2487566
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3568561
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(indolin-1-yl)ethanone
CID 1164118

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide (CID 2707016) is 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1.
What is the InChIKey of 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
The InChIKey is BKADTFUHMWEOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c19-16(24)10-1-4-12(5-2-10)20-15(23)8-28-18-22-21-17(27-18)11-3-6-13-14(7-11)26-9-25-13/h1-7H,8-9H2,(H2,19,24)(H,20,23).
What are the key properties of 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide?
4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide has a molecular weight of 398.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 2707016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).