N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide

C21H31N5O4 — CID 124973054

IUPACN-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCC[C@@](O)(CN3CCN(C(C)=O)CC3)CC2)ccn1
InChIInChI=1S/C21H31N5O4/c1-16(27)23-19-14-18(4-7-22-19)20(29)26-8-3-5-21(30,6-9-26)15-24-10-12-25(13-11-24)17(2)28/h4,7,14,30H,3,5-6,8-13,15H2,1-2H3,(H,22,23,27)/t21-/m0/s1
InChIKeyKHOHZJYOFDNVSI-NRFANRHFSA-N
MW417.51 g/mol
LogP0.56
Rot. Bonds4

About N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide

N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide (PubChem CID 124973054) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
PubChem CID124973054
Molecular FormulaC21H31N5O4
Molecular Weight417.51 g/mol
Exact Mass417.24
IUPAC NameN-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCC[C@@](O)(CN3CCN(C(C)=O)CC3)CC2)ccn1
InChIInChI=1S/C21H31N5O4/c1-16(27)23-19-14-18(4-7-22-19)20(29)26-8-3-5-21(30,6-9-26)15-24-10-12-25(13-11-24)17(2)28/h4,7,14,30H,3,5-6,8-13,15H2,1-2H3,(H,22,23,27)/t21-/m0/s1
InChIKeyKHOHZJYOFDNVSI-NRFANRHFSA-N
XLogP0.56
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
CID 155991080
1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone
CID 110123347
N-[1-[[4-hydroxy-1-(6-methylpyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110098129
(4,4-dimethylazepan-1-yl)-(2-hydrazinyl-4-pyridinyl)methanone
CID 65286887
2H-benzotriazol-5-yl-[(4S)-4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 125008475
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
[2-(ethylamino)pyrimidin-5-yl]-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 72880906
N-[1-[[(4R)-1-[4-(dimethylamino)benzoyl]-4-hydroxyazepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 124969198
N-[1-[[(4S)-4-hydroxy-1-(4-methoxybenzoyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 125021477
furan-3-yl-[4-[(1-hydroxycyclohexyl)methyl]piperazin-1-yl]methanone
CID 110905169
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
3H-benzimidazol-5-yl-[4-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyazepan-1-yl]methanone
CID 110098126

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide (CID 124973054) is N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(C(=O)N2CCC[C@@](O)(CN3CCN(C(C)=O)CC3)CC2)ccn1.
What is the InChIKey of N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide?
The InChIKey is KHOHZJYOFDNVSI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-16(27)23-19-14-18(4-7-22-19)20(29)26-8-3-5-21(30,6-9-26)15-24-10-12-25(13-11-24)17(2)28/h4,7,14,30H,3,5-6,8-13,15H2,1-2H3,(H,22,23,27)/t21-/m0/s1.
What are the key properties of N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide?
N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide is sourced from PubChem (CID 124973054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).