2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid

C21H27N7O4 — CID 155939332

IUPAC2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid
SMILESCC(=O)O.NC(=O)Cc1nc([C@H]2CC[C@H]3OCCN[C@@H]3C2)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C19H23N7O2.C2H4O2/c20-16(27)10-17-24-18(11-5-6-15-14(9-11)21-7-8-28-15)26(25-17)19-22-12-3-1-2-4-13(12)23-19;1-2(3)4/h1-4,11,14-15,21H,5-10H2,(H2,20,27)(H,22,23);1H3,(H,3,4)/t11-,14+,15+;/m0./s1
InChIKeyDZWMPCHJRIWVLQ-ZOOLKIEGSA-N
MW441.49 g/mol
LogP0.89
Rot. Bonds4

About 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid

2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid (PubChem CID 155939332) has the molecular formula C21H27N7O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid.

Molecular Properties

Compound Name2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid
PubChem CID155939332
Molecular FormulaC21H27N7O4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid
SMILESCC(=O)O.NC(=O)Cc1nc([C@H]2CC[C@H]3OCCN[C@@H]3C2)n(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C19H23N7O2.C2H4O2/c20-16(27)10-17-24-18(11-5-6-15-14(9-11)21-7-8-28-15)26(25-17)19-22-12-3-1-2-4-13(12)23-19;1-2(3)4/h1-4,11,14-15,21H,5-10H2,(H2,20,27)(H,22,23);1H3,(H,3,4)/t11-,14+,15+;/m0./s1
InChIKeyDZWMPCHJRIWVLQ-ZOOLKIEGSA-N
XLogP0.89
TPSA161.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid with MolForge

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Related Compounds

1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-phenylurea
CID 171159214
2-[5-cyclopropyl-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]-1H-benzimidazole
CID 74250381
(1R,2R,4S)-2-amino-4-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]cyclopentan-1-ol;hydrochloride
CID 155939196
N-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]methanesulfonamide
CID 171159172
(4aR,6S,8aR)-6-[2-benzyl-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
CID 155496051
acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-1-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]acetamide
CID 155938181
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
3-[1-(1H-benzimidazol-2-yl)piperidin-3-yl]propanamide
CID 133410055
1-[(1R,2R,5S)-5-[2-(1H-benzimidazol-2-yl)-5-methyl-1,2,4-triazol-3-yl]-2-hydroxycyclohexyl]-3-(3-methoxyphenyl)urea
CID 171159216
[1-(1H-benzimidazol-2-yl)piperidin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 20882839
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[(3R)-oxolan-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid?
The IUPAC name of 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid (CID 155939332) is 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid.
What is the SMILES notation for 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid?
The canonical SMILES for 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid is CC(=O)O.NC(=O)Cc1nc([C@H]2CC[C@H]3OCCN[C@@H]3C2)n(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid?
The InChIKey is DZWMPCHJRIWVLQ-ZOOLKIEGSA-N. The full InChI is InChI=1S/C19H23N7O2.C2H4O2/c20-16(27)10-17-24-18(11-5-6-15-14(9-11)21-7-8-28-15)26(25-17)19-22-12-3-1-2-4-13(12)23-19;1-2(3)4/h1-4,11,14-15,21H,5-10H2,(H2,20,27)(H,22,23);1H3,(H,3,4)/t11-,14+,15+;/m0./s1.
What are the key properties of 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid?
2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid has a molecular weight of 441.49 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-1-(1H-benzimidazol-2-yl)-1,2,4-triazol-3-yl]acetamide;acetic acid is sourced from PubChem (CID 155939332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).