1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone

C24H35N5O3 — CID 110163887

IUPAC1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)Cn3c(C)nc4cc(C)c(C)cc43)CC[C@@H]2O)CC1
InChIInChI=1S/C24H35N5O3/c1-16-13-20-22(14-17(16)2)29(18(3)25-20)15-24(32)28-7-5-21(23(31)6-8-28)27-11-9-26(10-12-27)19(4)30/h13-14,21,23,31H,5-12,15H2,1-4H3/t21-,23-/m0/s1
InChIKeyDBQHBWXNQYHFBT-GMAHTHKFSA-N
MW441.58 g/mol
LogP1.48
Rot. Bonds3

About 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone

1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone (PubChem CID 110163887) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone
PubChem CID110163887
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone
SMILESCC(=O)N1CCN([C@H]2CCN(C(=O)Cn3c(C)nc4cc(C)c(C)cc43)CC[C@@H]2O)CC1
InChIInChI=1S/C24H35N5O3/c1-16-13-20-22(14-17(16)2)29(18(3)25-20)15-24(32)28-7-5-21(23(31)6-8-28)27-11-9-26(10-12-27)19(4)30/h13-14,21,23,31H,5-12,15H2,1-4H3/t21-,23-/m0/s1
InChIKeyDBQHBWXNQYHFBT-GMAHTHKFSA-N
XLogP1.48
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 110164424
2-[1-[2-(2-methylbenzimidazol-1-yl)acetyl]piperidin-4-yl]acetamide
CID 131963219
N-propan-2-yl-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028520
1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 155900852
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone;dihydrochloride
CID 119518883
(1,2-dimethylbenzimidazol-5-yl)-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]methanone
CID 95759028
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
CID 110259340
N-propyl-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028516
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]ethanone
CID 95758834
2-(5,6-dimethoxy-2-methylbenzimidazol-1-yl)-1-[4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110097599
2-[2-(cyclopropylmethyl)-5,6-dimethylbenzimidazol-1-yl]acetic acid
CID 62335822
(1-ethyl-2-methylbenzimidazol-5-yl)-[(4S,5S)-4-hydroxy-5-imidazol-1-ylazepan-1-yl]methanone
CID 110163626

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone?
The IUPAC name of 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone (CID 110163887) is 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone?
The canonical SMILES for 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone is CC(=O)N1CCN([C@H]2CCN(C(=O)Cn3c(C)nc4cc(C)c(C)cc43)CC[C@@H]2O)CC1.
What is the InChIKey of 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone?
The InChIKey is DBQHBWXNQYHFBT-GMAHTHKFSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-16-13-20-22(14-17(16)2)29(18(3)25-20)15-24(32)28-7-5-21(23(31)6-8-28)27-11-9-26(10-12-27)19(4)30/h13-14,21,23,31H,5-12,15H2,1-4H3/t21-,23-/m0/s1.
What are the key properties of 1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone?
1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(2,5,6-trimethylbenzimidazol-1-yl)ethanone has a molecular weight of 441.58 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,5,6-trimethylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 110163887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).