4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide

C23H22ClN7O2 — CID 59472032

IUPAC4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESC[C@H](Nc1nnc(-c2nc(-c3ccc(C(=O)N(C)C)cc3)cnc2N)o1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN7O2/c1-13(14-8-10-17(24)11-9-14)27-23-30-29-21(33-23)19-20(25)26-12-18(28-19)15-4-6-16(7-5-15)22(32)31(2)3/h4-13H,1-3H3,(H2,25,26)(H,27,30)/t13-/m0/s1
InChIKeyJBBPLKZXAUYWDW-ZDUSSCGKSA-N
MW463.93 g/mol
LogP4.30
Rot. Bonds6

About 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide

4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide (PubChem CID 59472032) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
PubChem CID59472032
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide
SMILESC[C@H](Nc1nnc(-c2nc(-c3ccc(C(=O)N(C)C)cc3)cnc2N)o1)c1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN7O2/c1-13(14-8-10-17(24)11-9-14)27-23-30-29-21(33-23)19-20(25)26-12-18(28-19)15-4-6-16(7-5-15)22(32)31(2)3/h4-13H,1-3H3,(H2,25,26)(H,27,30)/t13-/m0/s1
InChIKeyJBBPLKZXAUYWDW-ZDUSSCGKSA-N
XLogP4.30
TPSA123.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide (CID 59472032) is 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide is C[C@H](Nc1nnc(-c2nc(-c3ccc(C(=O)N(C)C)cc3)cnc2N)o1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is JBBPLKZXAUYWDW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-13(14-8-10-17(24)11-9-14)27-23-30-29-21(33-23)19-20(25)26-12-18(28-19)15-4-6-16(7-5-15)22(32)31(2)3/h4-13H,1-3H3,(H2,25,26)(H,27,30)/t13-/m0/s1.
What are the key properties of 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide?
4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 463.93 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-6-[5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 59472032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).