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

C20H17FN4O5S — CID 3245562

IUPACN-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17FN4O5S/c21-14-4-2-1-3-13(14)19(27)22-10-18-24-25-20(30-18)31-11-17(26)23-12-5-6-15-16(9-12)29-8-7-28-15/h1-6,9H,7-8,10-11H2,(H,22,27)(H,23,26)
InChIKeyBIGVZDITODCFDO-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.64
Rot. Bonds7

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

N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (PubChem CID 3245562) has the molecular formula C20H17FN4O5S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
PubChem CID3245562
Molecular FormulaC20H17FN4O5S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC NameN-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H17FN4O5S/c21-14-4-2-1-3-13(14)19(27)22-10-18-24-25-20(30-18)31-11-17(26)23-12-5-6-15-16(9-12)29-8-7-28-15/h1-6,9H,7-8,10-11H2,(H,22,27)(H,23,26)
InChIKeyBIGVZDITODCFDO-UHFFFAOYSA-N
XLogP2.64
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(5-phenylaminomethyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 651939
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 2999430
2-Fluoro-N-{[5-({[(2-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 3423767
N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide
CID 3442347
[1,2,3]Thiadiazole-4-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-6-yl)-[(4-fluoro-benzylcarbamoyl)-methyl]-amide
CID 24792458
2-Fluoro-N-{[5-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 3661507
N-{[5-({[(2H-1,3-Benzodioxol-5-YL)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-4-methoxybenzamide
CID 4152358
3,4-dimethoxy-N-({5-[(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 3236760
N-{[5-({2-[(3,5-dimethylphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-3,4-dimethoxybenzamide
CID 3237014
2-chloro-N-[(5-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-6-fluorobenzamide
CID 3237269
N-{[5-({[(2H-1,3-Benzodioxol-5-YL)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-2-fluorobenzamide
CID 4099514
N-{[5-({[(2,5-Dimethoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-2-fluorobenzamide
CID 4127626

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The IUPAC name of N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide (CID 3245562) is N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2ccccc2F)o1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
The InChIKey is BIGVZDITODCFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5S/c21-14-4-2-1-3-13(14)19(27)22-10-18-24-25-20(30-18)31-11-17(26)23-12-5-6-15-16(9-12)29-8-7-28-15/h1-6,9H,7-8,10-11H2,(H,22,27)(H,23,26).
What are the key properties of N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide?
N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide has a molecular weight of 444.44 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-fluorobenzamide is sourced from PubChem (CID 3245562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).