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

C22H22N6O2 — CID 44574307

IUPAC(2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESCc1cc(-c2nnc(-c3ccccc3)o2)n(-c2cccc(CNC(=O)[C@H](C)N)c2)n1
InChIInChI=1S/C22H22N6O2/c1-14-11-19(22-26-25-21(30-22)17-8-4-3-5-9-17)28(27-14)18-10-6-7-16(12-18)13-24-20(29)15(2)23/h3-12,15H,13,23H2,1-2H3,(H,24,29)/t15-/m0/s1
InChIKeySGQZJUXMWVKDSB-HNNXBMFYSA-N
MW402.46 g/mol
LogP2.86
Rot. Bonds6

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

(2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide (PubChem CID 44574307) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
PubChem CID44574307
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
SMILESCc1cc(-c2nnc(-c3ccccc3)o2)n(-c2cccc(CNC(=O)[C@H](C)N)c2)n1
InChIInChI=1S/C22H22N6O2/c1-14-11-19(22-26-25-21(30-22)17-8-4-3-5-9-17)28(27-14)18-10-6-7-16(12-18)13-24-20(29)15(2)23/h3-12,15H,13,23H2,1-2H3,(H,24,29)/t15-/m0/s1
InChIKeySGQZJUXMWVKDSB-HNNXBMFYSA-N
XLogP2.86
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide (CID 44574307) is (2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide is Cc1cc(-c2nnc(-c3ccccc3)o2)n(-c2cccc(CNC(=O)[C@H](C)N)c2)n1.
What is the InChIKey of (2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide?
The InChIKey is SGQZJUXMWVKDSB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14-11-19(22-26-25-21(30-22)17-8-4-3-5-9-17)28(27-14)18-10-6-7-16(12-18)13-24-20(29)15(2)23/h3-12,15H,13,23H2,1-2H3,(H,24,29)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide has a molecular weight of 402.46 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[3-[3-methyl-5-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 44574307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).