2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide

C20H16ClFN4O5S — CID 3237269

IUPAC2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16ClFN4O5S/c21-12-2-1-3-13(22)18(12)19(28)23-9-17-25-26-20(31-17)32-10-16(27)24-11-4-5-14-15(8-11)30-7-6-29-14/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,27)
InChIKeyJTCRVNFWPPOGDN-UHFFFAOYSA-N
MW478.89 g/mol
LogP3.29
Rot. Bonds7

About 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide

2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide (PubChem CID 3237269) has the molecular formula C20H16ClFN4O5S and a molecular weight of 478.89 g/mol. Its IUPAC name is 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
PubChem CID3237269
Molecular FormulaC20H16ClFN4O5S
Molecular Weight478.89 g/mol
Exact Mass478.05
IUPAC Name2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H16ClFN4O5S/c21-12-2-1-3-13(22)18(12)19(28)23-9-17-25-26-20(31-17)32-10-16(27)24-11-4-5-14-15(8-11)30-7-6-29-14/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,27)
InChIKeyJTCRVNFWPPOGDN-UHFFFAOYSA-N
XLogP3.29
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide (CID 3237269) is 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
The InChIKey is JTCRVNFWPPOGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O5S/c21-12-2-1-3-13(22)18(12)19(28)23-9-17-25-26-20(31-17)32-10-16(27)24-11-4-5-14-15(8-11)30-7-6-29-14/h1-5,8H,6-7,9-10H2,(H,23,28)(H,24,27).
What are the key properties of 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide?
2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide has a molecular weight of 478.89 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-6-fluorobenzamide is sourced from PubChem (CID 3237269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).