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

C20H16ClFN4O5S — CID 3240723

IUPACN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClFN4O5S/c21-12-2-1-3-13(22)18(12)19(28)24-8-17-25-26-20(31-17)32-9-16(27)23-7-11-4-5-14-15(6-11)30-10-29-14/h1-6H,7-10H2,(H,23,27)(H,24,28)
InChIKeyQYHCMUYKULVIPY-UHFFFAOYSA-N
MW478.89 g/mol
LogP2.93
Rot. Bonds8

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

N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide (PubChem CID 3240723) has the molecular formula C20H16ClFN4O5S and a molecular weight of 478.89 g/mol. Its IUPAC name is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide
PubChem CID3240723
Molecular FormulaC20H16ClFN4O5S
Molecular Weight478.89 g/mol
Exact Mass478.05
IUPAC NameN-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide
SMILESO=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)o1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16ClFN4O5S/c21-12-2-1-3-13(22)18(12)19(28)24-8-17-25-26-20(31-17)32-9-16(27)23-7-11-4-5-14-15(6-11)30-10-29-14/h1-6H,7-10H2,(H,23,27)(H,24,28)
InChIKeyQYHCMUYKULVIPY-UHFFFAOYSA-N
XLogP2.93
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

hClpP-activator-D9
CID 22431749
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 2374230
N-{[5-({2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-(4-chlorophenoxy)acetamide
CID 3241994
N-[[5-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide
CID 3442347
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-4-fluorobenzamide
CID 16832494
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-(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
2-Chloro-N-({5-[({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}methyl)sulfanyl]-1,3,4-oxadiazol-2-YL}methyl)-6-fluorobenzamide
CID 3248022
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 5309976
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-3-(trifluoromethyl)benzamide
CID 16832495
N-((5-((2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)methyl)-2,6-difluorobenzamide
CID 18562123

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]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide (CID 3240723) is N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-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]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide is O=C(CSc1nnc(CNC(=O)c2c(F)cccc2Cl)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]-2-chloro-6-fluorobenzamide?
The InChIKey is QYHCMUYKULVIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O5S/c21-12-2-1-3-13(22)18(12)19(28)24-8-17-25-26-20(31-17)32-9-16(27)23-7-11-4-5-14-15(6-11)30-10-29-14/h1-6H,7-10H2,(H,23,27)(H,24,28).
What are the key properties of N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide?
N-[[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2-chloro-6-fluorobenzamide has a molecular weight of 478.89 g/mol, XLogP of 2.93, 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]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 3240723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).