1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone

C20H28N6O3 — CID 110164424

IUPAC1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)Cn3nnc4ccccc43)CC[C@@H]2O)CC1
InChIInChI=1S/C20H28N6O3/c1-15(27)23-10-12-24(13-11-23)18-6-8-25(9-7-19(18)28)20(29)14-26-17-5-3-2-4-16(17)21-22-26/h2-5,18-19,28H,6-14H2,1H3/t18-,19-/m0/s1
InChIKeyXCSATQZOSPSPFG-OALUTQOASA-N
MW400.48 g/mol
LogP-0.05
Rot. Bonds3

About 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone

1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone (PubChem CID 110164424) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone
PubChem CID110164424
Molecular FormulaC20H28N6O3
Molecular Weight400.48 g/mol
Exact Mass400.22
IUPAC Name1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)Cn3nnc4ccccc43)CC[C@@H]2O)CC1
InChIInChI=1S/C20H28N6O3/c1-15(27)23-10-12-24(13-11-23)18-6-8-25(9-7-19(18)28)20(29)14-26-17-5-3-2-4-16(17)21-22-26/h2-5,18-19,28H,6-14H2,1H3/t18-,19-/m0/s1
InChIKeyXCSATQZOSPSPFG-OALUTQOASA-N
XLogP-0.05
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
CID 92632422
2-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55447071
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23737677
2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
CID 166349781
1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone
CID 110163887
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone?
The IUPAC name of 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone (CID 110164424) is 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone?
The canonical SMILES for 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone is CC(=O)N1CCN([C@H]2CCN(C(=O)Cn3nnc4ccccc43)CC[C@@H]2O)CC1.
What is the InChIKey of 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone?
The InChIKey is XCSATQZOSPSPFG-OALUTQOASA-N. The full InChI is InChI=1S/C20H28N6O3/c1-15(27)23-10-12-24(13-11-23)18-6-8-25(9-7-19(18)28)20(29)14-26-17-5-3-2-4-16(17)21-22-26/h2-5,18-19,28H,6-14H2,1H3/t18-,19-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone?
1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone has a molecular weight of 400.48 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone is sourced from PubChem (CID 110164424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).