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

C22H22N6O2 — CID 44574308

IUPAC(2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-c2c(-c3nnc(-c4ccccc4)o3)cnn2C)c1
InChIInChI=1S/C22H22N6O2/c1-14(23)20(29)24-12-15-7-6-10-17(11-15)19-18(13-25-28(19)2)22-27-26-21(30-22)16-8-4-3-5-9-16/h3-11,13-14H,12,23H2,1-2H3,(H,24,29)/t14-/m0/s1
InChIKeyVBCSZLNSQITIIS-AWEZNQCLSA-N
MW402.46 g/mol
LogP2.77
Rot. Bonds6

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

(2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide (PubChem CID 44574308) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide
PubChem CID44574308
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide
SMILESC[C@H](N)C(=O)NCc1cccc(-c2c(-c3nnc(-c4ccccc4)o3)cnn2C)c1
InChIInChI=1S/C22H22N6O2/c1-14(23)20(29)24-12-15-7-6-10-17(11-15)19-18(13-25-28(19)2)22-27-26-21(30-22)16-8-4-3-5-9-16/h3-11,13-14H,12,23H2,1-2H3,(H,24,29)/t14-/m0/s1
InChIKeyVBCSZLNSQITIIS-AWEZNQCLSA-N
XLogP2.77
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 ≤ 52.77
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-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide (CID 44574308) is (2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide is C[C@H](N)C(=O)NCc1cccc(-c2c(-c3nnc(-c4ccccc4)o3)cnn2C)c1.
What is the InChIKey of (2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide?
The InChIKey is VBCSZLNSQITIIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-14(23)20(29)24-12-15-7-6-10-17(11-15)19-18(13-25-28(19)2)22-27-26-21(30-22)16-8-4-3-5-9-16/h3-11,13-14H,12,23H2,1-2H3,(H,24,29)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide?
(2S)-2-amino-N-[[3-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide has a molecular weight of 402.46 g/mol, XLogP of 2.77, 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-[1-methyl-4-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrazol-5-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 44574308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).