N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

C19H15FN4O5S — CID 4099514

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15FN4O5S/c20-13-4-2-1-3-12(13)18(26)21-8-17-23-24-19(29-17)30-9-16(25)22-11-5-6-14-15(7-11)28-10-27-14/h1-7H,8-10H2,(H,21,26)(H,22,25)
InChIKeyTVOWLAWSSMFTRZ-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.60
Rot. Bonds7

About N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide

N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (PubChem CID 4099514) has the molecular formula C19H15FN4O5S and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
PubChem CID4099514
Molecular FormulaC19H15FN4O5S
Molecular Weight430.42 g/mol
Exact Mass430.07
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H15FN4O5S/c20-13-4-2-1-3-12(13)18(26)21-8-17-23-24-19(29-17)30-9-16(25)22-11-5-6-14-15(7-11)28-10-27-14/h1-7H,8-10H2,(H,21,26)(H,22,25)
InChIKeyTVOWLAWSSMFTRZ-UHFFFAOYSA-N
XLogP2.60
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (CID 4099514) is N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is TVOWLAWSSMFTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O5S/c20-13-4-2-1-3-12(13)18(26)21-8-17-23-24-19(29-17)30-9-16(25)22-11-5-6-14-15(7-11)28-10-27-14/h1-7H,8-10H2,(H,21,26)(H,22,25).
What are the key properties of N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 430.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 4099514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).