N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide

C24H31N9O2 — CID 25242292

About N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide

N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide (PubChem CID 25242292) has the molecular formula C24H31N9O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide
• PubChem CID: 25242292
• Molecular Formula: C24H31N9O2
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.26
• IUPAC Name: N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Nc2nc(N)n(-c3ccnc(N4CC[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1
• InChI: InChI=1S/C24H31N9O2/c1-15-10-12-31(14-16(2)32(15)18(4)35)22-13-21(9-11-26-22)33-23(25)29-24(30-33)28-20-7-5-19(6-8-20)27-17(3)34/h5-9,11,13,15-16H,10,12,14H2,1-4H3,(H,27,34)(H3,25,28,29,30)/t15-,16+/m1/s1
• InChIKey: JOADWFZBAGHDAG-CVEARBPZSA-N
• XLogP: 2.78
• TPSA: 134.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide (CID 25242292) is N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(N)n(-c3ccnc(N4CC[C@@H](C)N(C(C)=O)[C@@H](C)C4)c3)n2)cc1.

What is the InChIKey of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide?

The InChIKey is JOADWFZBAGHDAG-CVEARBPZSA-N. The full InChI is InChI=1S/C24H31N9O2/c1-15-10-12-31(14-16(2)32(15)18(4)35)22-13-21(9-11-26-22)33-23(25)29-24(30-33)28-20-7-5-19(6-8-20)27-17(3)34/h5-9,11,13,15-16H,10,12,14H2,1-4H3,(H,27,34)(H3,25,28,29,30)/t15-,16+/m1/s1.

What are the key properties of N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide?

N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide has a molecular weight of 477.57 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-[2-[(3S,5R)-4-acetyl-3,5-dimethyl-1,4-diazepan-1-yl]-4-pyridinyl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]acetamide is sourced from PubChem (CID 25242292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).