2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide

C26H33Cl2N9O2 — CID 11997910

About 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide

2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide (PubChem CID 11997910) has the molecular formula C26H33Cl2N9O2 and a molecular weight of 574.52 g/mol. Its IUPAC name is 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide.

Molecular Properties

• Compound Name: 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide
• PubChem CID: 11997910
• Molecular Formula: C26H33Cl2N9O2
• Molecular Weight: 574.52 g/mol
• Exact Mass: 573.21
• IUPAC Name: 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide
• SMILES: CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(N)=O)CC1
• InChI: InChI=1S/C26H33Cl2N9O2/c1-3-18-14-36(25-22(28)31-21(23(29)32-25)26-34-33-15(2)39-26)10-11-37(18)19-6-8-35(9-7-19)13-16-4-5-17(27)12-20(16)24(30)38/h4-5,12,18-19H,3,6-11,13-14H2,1-2H3,(H2,29,32)(H2,30,38)/t18-/m0/s1
• InChIKey: QDPMWTXDQQZLFR-SFHVURJKSA-N
• XLogP: 3.39
• TPSA: 143.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide?

The IUPAC name of 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide (CID 11997910) is 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide.

What is the SMILES notation for 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide?

The canonical SMILES for 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide is CC[C@H]1CN(c2nc(N)c(-c3nnc(C)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2C(N)=O)CC1.

What is the InChIKey of 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide?

The InChIKey is QDPMWTXDQQZLFR-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33Cl2N9O2/c1-3-18-14-36(25-22(28)31-21(23(29)32-25)26-34-33-15(2)39-26)10-11-37(18)19-6-8-35(9-7-19)13-16-4-5-17(27)12-20(16)24(30)38/h4-5,12,18-19H,3,6-11,13-14H2,1-2H3,(H2,29,32)(H2,30,38)/t18-/m0/s1.

What are the key properties of 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide?

2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide has a molecular weight of 574.52 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S)-4-[6-amino-3-chloro-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]methyl]-5-chlorobenzamide is sourced from PubChem (CID 11997910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).