(2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

C21H19F3N6O2S — CID 58832686

IUPAC(2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(Cc3ccsc3)o2)c1
InChIInChI=1S/C21H19F3N6O2S/c1-12(25)19(31)26-10-13-3-2-4-15(7-13)30-16(9-17(29-30)21(22,23)24)20-28-27-18(32-20)8-14-5-6-33-11-14/h2-7,9,11-12H,8,10,25H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyWVKAZBRDMDAIBY-LBPRGKRZSA-N
MW476.48 g/mol
LogP3.56
Rot. Bonds7

About (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide

(2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832686) has the molecular formula C21H19F3N6O2S and a molecular weight of 476.48 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID58832686
Molecular FormulaC21H19F3N6O2S
Molecular Weight476.48 g/mol
Exact Mass476.12
IUPAC Name(2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(Cc3ccsc3)o2)c1
InChIInChI=1S/C21H19F3N6O2S/c1-12(25)19(31)26-10-13-3-2-4-15(7-13)30-16(9-17(29-30)21(22,23)24)20-28-27-18(32-20)8-14-5-6-33-11-14/h2-7,9,11-12H,8,10,25H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyWVKAZBRDMDAIBY-LBPRGKRZSA-N
XLogP3.56
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide with MolForge

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Related Compounds

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CID 44219611
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(S)-2-amino-N-(3-(5-(5-benzyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
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(S)-2-amino-N-(3-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
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(S)-2-amino-N-(3-(3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)-1H-pyrazol-1-yl)benzyl)propanamide
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2-[3-Tert-butyl-1-[(4-fluorophenyl)methyl]pyrazol-5-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 2747260
(S)-2-amino-N-methyl-N-(3-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propanamide
CID 44574376
(S)-N1-(3-(5-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzyl)propane-1,2-diamine
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CID 46086564
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The IUPAC name of (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) is (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(Cc3ccsc3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is WVKAZBRDMDAIBY-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F3N6O2S/c1-12(25)19(31)26-10-13-3-2-4-15(7-13)30-16(9-17(29-30)21(22,23)24)20-28-27-18(32-20)8-14-5-6-33-11-14/h2-7,9,11-12H,8,10,25H2,1H3,(H,26,31)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 476.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[5-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).