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

C20H17FN4O5S — CID 16832494

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O5S/c21-14-4-2-13(3-5-14)19(27)23-9-18-24-25-20(30-18)31-10-17(26)22-8-12-1-6-15-16(7-12)29-11-28-15/h1-7H,8-11H2,(H,22,26)(H,23,27)
InChIKeyHOUWGHOBIQATLJ-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.28
Rot. Bonds8

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

N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide (PubChem CID 16832494) has the molecular formula C20H17FN4O5S and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide
PubChem CID16832494
Molecular FormulaC20H17FN4O5S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H17FN4O5S/c21-14-4-2-13(3-5-14)19(27)23-9-18-24-25-20(30-18)31-10-17(26)22-8-12-1-6-15-16(7-12)29-11-28-15/h1-7H,8-11H2,(H,22,26)(H,23,27)
InChIKeyHOUWGHOBIQATLJ-UHFFFAOYSA-N
XLogP2.28
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-{[5-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-chloro-6-fluorobenzamide
CID 3240723
3,4-dimethoxy-N-({5-[(2-oxo-2-piperidin-1-ylethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)benzamide
CID 3242245
N-({5-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)thiophene-2-carboxamide
CID 3242430
3,4-dimethoxy-N-[(5-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 3244535
3,4-dimethoxy-N-((5-((2-oxo-2-(pyrrolidin-1-yl)ethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 4123696
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)benzamide
CID 16832761
N-[2-[2-[(5Z)-2,4-diketo-5-piperonylidene-thiazolidin-3-yl]ethylamino]-2-keto-ethyl]-2-fluoro-benzamide
CID 39951255
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2548280
N-({5-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-oxoethyl)thio]-1,3,4-oxadiazol-2-yl}methyl)-2-fluorobenzamide
CID 3237487
N-[(5-{[2-(benzylamino)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 3243293
2-Chloro-N-({5-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]-1,3,4-oxadiazol-2-YL}methyl)-6-fluorobenzamide
CID 3248022
N-[(5-{[2-(Cyclohexylamino)-2-oxoethyl]sulfanyl}-1,3,4-oxadiazol-2-YL)methyl]-4-methoxybenzamide
CID 4144964

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide (CID 16832494) is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide?
The InChIKey is HOUWGHOBIQATLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O5S/c21-14-4-2-13(3-5-14)19(27)23-9-18-24-25-20(30-18)31-10-17(26)22-8-12-1-6-15-16(7-12)29-11-28-15/h1-7H,8-11H2,(H,22,26)(H,23,27).
What are the key properties of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide?
N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide has a molecular weight of 444.44 g/mol, XLogP of 2.28, 8 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-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 16832494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).