N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

C25H27N5O2 — CID 95815469

IUPACN-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3)C[C@@H](Cc3cnccn3)C2)cc1
InChIInChI=1S/C25H27N5O2/c1-19(31)28-22-9-7-21(8-10-22)25(32)30-14-13-29(24-5-3-2-4-6-24)17-20(18-30)15-23-16-26-11-12-27-23/h2-12,16,20H,13-15,17-18H2,1H3,(H,28,31)/t20-/m1/s1
InChIKeyNKXHYBPKQGCWGH-HXUWFJFHSA-N
MW429.52 g/mol
LogP3.26
Rot. Bonds5

About N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 95815469) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID95815469
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC NameN-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3)C[C@@H](Cc3cnccn3)C2)cc1
InChIInChI=1S/C25H27N5O2/c1-19(31)28-22-9-7-21(8-10-22)25(32)30-14-13-29(24-5-3-2-4-6-24)17-20(18-30)15-23-16-26-11-12-27-23/h2-12,16,20H,13-15,17-18H2,1H3,(H,28,31)/t20-/m1/s1
InChIKeyNKXHYBPKQGCWGH-HXUWFJFHSA-N
XLogP3.26
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 110252411
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 110252431
3-(4-fluorophenyl)-1-[(6S)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 95815511
N-[4-(2-methyl-4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 110741149
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]propanamide
CID 2988409
[4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]methanone
CID 110151805
N-[3-acetamido-5-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17489391
N-[4-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 71822640
N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 9372260
[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454097
N-[4-[2-[3-(4-phenylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]phenyl]acetamide
CID 24878247

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 95815469) is N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCN(c3ccccc3)C[C@@H](Cc3cnccn3)C2)cc1.
What is the InChIKey of N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is NKXHYBPKQGCWGH-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-19(31)28-22-9-7-21(8-10-22)25(32)30-14-13-29(24-5-3-2-4-6-24)17-20(18-30)15-23-16-26-11-12-27-23/h2-12,16,20H,13-15,17-18H2,1H3,(H,28,31)/t20-/m1/s1.
What are the key properties of N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 429.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6R)-4-phenyl-6-(pyrazin-2-ylmethyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 95815469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).