N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide

C22H20F3N5O3S — CID 59843162

IUPACN-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide
SMILESCOc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2csc(CNC(=O)C(C)C)c2)o1
InChIInChI=1S/C22H20F3N5O3S/c1-12(2)19(31)26-10-14-8-13(11-34-14)30-16(9-18(29-30)22(23,24)25)21-28-27-20(33-21)15-6-4-5-7-17(15)32-3/h4-9,11-12H,10H2,1-3H3,(H,26,31)
InChIKeyFERAXRAOZBMBPY-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.95
Rot. Bonds7

About N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide

N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide (PubChem CID 59843162) has the molecular formula C22H20F3N5O3S and a molecular weight of 491.50 g/mol. Its IUPAC name is N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide
PubChem CID59843162
Molecular FormulaC22H20F3N5O3S
Molecular Weight491.50 g/mol
Exact Mass491.12
IUPAC NameN-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide
SMILESCOc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2csc(CNC(=O)C(C)C)c2)o1
InChIInChI=1S/C22H20F3N5O3S/c1-12(2)19(31)26-10-14-8-13(11-34-14)30-16(9-18(29-30)22(23,24)25)21-28-27-20(33-21)15-6-4-5-7-17(15)32-3/h4-9,11-12H,10H2,1-3H3,(H,26,31)
InChIKeyFERAXRAOZBMBPY-UHFFFAOYSA-N
XLogP4.95
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-1-(5-((2-aminopropanamido)methyl)thiophen-3-yl)-N-(2-methoxybenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 25218467
Pyrazole scaffold, 10a
CID 25218468
Pyrazole scaffold, 7e
CID 25218476
Pyrazole scaffold, 10e
CID 25218481
(S)-2-amino-N-(3-(5-(5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574264
N'-[[3-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-N-methylethane-1,2-diamine
CID 46879426
1-(4-methoxyphenyl)-3-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 4241094
2-amino-N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]propanamide
CID 25212743
1-[5-[(2-aminopropanoylamino)methyl]thiophen-3-yl]-N-[(2-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 25212751
(2S)-2-amino-N-[[3-[5-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832575
(2S)-2-amino-N-[[3-[5-[5-(2-phenoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832608
(2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 58832686

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide (CID 59843162) is N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide is COc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2csc(CNC(=O)C(C)C)c2)o1.
What is the InChIKey of N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide?
The InChIKey is FERAXRAOZBMBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5O3S/c1-12(2)19(31)26-10-14-8-13(11-34-14)30-16(9-18(29-30)22(23,24)25)21-28-27-20(33-21)15-6-4-5-7-17(15)32-3/h4-9,11-12H,10H2,1-3H3,(H,26,31).
What are the key properties of N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide?
N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide has a molecular weight of 491.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]thiophen-2-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 59843162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).