2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

C26H29N7O2 — CID 124969639

IUPAC2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C26H29N7O2/c34-25(29-21-6-7-23-24(13-21)31-26(35)30-23)18-33-11-10-32(15-19-4-2-1-3-5-19)16-20(17-33)12-22-14-27-8-9-28-22/h1-9,13-14,20H,10-12,15-18H2,(H,29,34)(H2,30,31,35)/t20-/m0/s1
InChIKeyJKGGGCXZQNKICD-FQEVSTJZSA-N
MW471.57 g/mol
LogP2.26
Rot. Bonds7

About 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide

2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (PubChem CID 124969639) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
PubChem CID124969639
Molecular FormulaC26H29N7O2
Molecular Weight471.57 g/mol
Exact Mass471.24
IUPAC Name2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
SMILESO=C(CN1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C26H29N7O2/c34-25(29-21-6-7-23-24(13-21)31-26(35)30-23)18-33-11-10-32(15-19-4-2-1-3-5-19)16-20(17-33)12-22-14-27-8-9-28-22/h1-9,13-14,20H,10-12,15-18H2,(H,29,34)(H2,30,31,35)/t20-/m0/s1
InChIKeyJKGGGCXZQNKICD-FQEVSTJZSA-N
XLogP2.26
TPSA110.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-methyl-3H-benzimidazol-5-yl)acetamide
CID 129456330
2-(4-benzyl-1,4-diazepan-1-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 16618248
(2R)-4-benzyl-N-methyl-1-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl]piperazine-2-carboxamide
CID 125016570
2-(1-benzylimidazol-2-yl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 9114469
[(6R)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-[2-(imidazol-1-ylmethyl)phenyl]methanone
CID 129454097
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 10293256
2-morpholin-4-yl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 4975216
2-[(6R)-4-benzyl-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 124987201
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 30790468
2-(4-aminopyrazol-1-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 61117825
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
5-(4-benzylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692320

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The IUPAC name of 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide (CID 124969639) is 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide.
What is the SMILES notation for 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The canonical SMILES for 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is O=C(CN1CCN(Cc2ccccc2)C[C@H](Cc2cnccn2)C1)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
The InChIKey is JKGGGCXZQNKICD-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H29N7O2/c34-25(29-21-6-7-23-24(13-21)31-26(35)30-23)18-33-11-10-32(15-19-4-2-1-3-5-19)16-20(17-33)12-22-14-27-8-9-28-22/h1-9,13-14,20H,10-12,15-18H2,(H,29,34)(H2,30,31,35)/t20-/m0/s1.
What are the key properties of 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide?
2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide has a molecular weight of 471.57 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-4-benzyl-6-(pyrazin-2-ylmethyl)-1,4-diazepan-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide is sourced from PubChem (CID 124969639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).