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

C21H19F3N6O2S — CID 58832575

IUPAC(2S)-2-amino-N-[[3-[5-[5-(thiophen-2-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(Cc3cccs3)o2)c1
InChIInChI=1S/C21H19F3N6O2S/c1-12(25)19(31)26-11-13-4-2-5-14(8-13)30-16(10-17(29-30)21(22,23)24)20-28-27-18(32-20)9-15-6-3-7-33-15/h2-8,10,12H,9,11,25H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyGFMZNZQPTBQVPH-LBPRGKRZSA-N
MW476.48 g/mol
LogP3.56
Rot. Bonds7

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

(2S)-2-amino-N-[[3-[5-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 58832575) 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-2-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-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID58832575
Molecular FormulaC21H19F3N6O2S
Molecular Weight476.48 g/mol
Exact Mass476.12
IUPAC Name(2S)-2-amino-N-[[3-[5-[5-(thiophen-2-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(Cc3cccs3)o2)c1
InChIInChI=1S/C21H19F3N6O2S/c1-12(25)19(31)26-11-13-4-2-5-14(8-13)30-16(10-17(29-30)21(22,23)24)20-28-27-18(32-20)9-15-6-3-7-33-15/h2-8,10,12H,9,11,25H2,1H3,(H,26,31)/t12-/m0/s1
InChIKeyGFMZNZQPTBQVPH-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-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[5-[5-(thiophen-2-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-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 58832575) is (2S)-2-amino-N-[[3-[5-[5-(thiophen-2-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-2-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-2-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(Cc3cccs3)o2)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[5-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is GFMZNZQPTBQVPH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H19F3N6O2S/c1-12(25)19(31)26-11-13-4-2-5-14(8-13)30-16(10-17(29-30)21(22,23)24)20-28-27-18(32-20)9-15-6-3-7-33-15/h2-8,10,12H,9,11,25H2,1H3,(H,26,31)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[5-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[5-[5-(thiophen-2-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-2-ylmethyl)-1,3,4-oxadiazol-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 58832575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).