N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide

C21H27N5O3 — CID 87199955

IUPACN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(N3CCCCCC3)nc2)cc1)C(=O)NO
InChIInChI=1S/C21H27N5O3/c22-13-18(21(28)25-29)24-20(27)16-7-5-15(6-8-16)17-9-10-19(23-14-17)26-11-3-1-2-4-12-26/h5-10,14,18,29H,1-4,11-13,22H2,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyLRQYCWCIMUDXEJ-SFHVURJKSA-N
MW397.48 g/mol
LogP1.69
Rot. Bonds6

About N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide

N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide (PubChem CID 87199955) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide
PubChem CID87199955
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide
SMILESNC[C@H](NC(=O)c1ccc(-c2ccc(N3CCCCCC3)nc2)cc1)C(=O)NO
InChIInChI=1S/C21H27N5O3/c22-13-18(21(28)25-29)24-20(27)16-7-5-15(6-8-16)17-9-10-19(23-14-17)26-11-3-1-2-4-12-26/h5-10,14,18,29H,1-4,11-13,22H2,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyLRQYCWCIMUDXEJ-SFHVURJKSA-N
XLogP1.69
TPSA120.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-4-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 95097436
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 87199890
N-(2-amino-1-cyclohexylethyl)-6-pyrrolidin-1-ylpyridine-3-carboxamide
CID 119589638
N-(2-aminoethyl)-6-(azepan-1-yl)pyridine-3-carboxamide
CID 119382780
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(2-methoxyethylamino)-3-pyridinyl]benzamide
CID 87199806
4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 53149949
N-(furan-2-ylmethyl)-4-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 53149916
N-(3-amino-2-methylpropyl)-6-(azepan-1-yl)pyridine-3-carboxamide;dihydrochloride
CID 119996255
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethynyl]benzamide
CID 59697153
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[4-[[2-(cyclooctylamino)acetyl]amino]phenyl]benzamide
CID 87199743
4-[2-[6-(azepan-1-yl)-3-pyridinyl]ethynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59697674
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-(6-piperidin-1-yl-3-pyridinyl)ethynyl]benzamide
CID 87684624

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide?
The IUPAC name of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide (CID 87199955) is N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide.
What is the SMILES notation for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide?
The canonical SMILES for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide is NC[C@H](NC(=O)c1ccc(-c2ccc(N3CCCCCC3)nc2)cc1)C(=O)NO.
What is the InChIKey of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide?
The InChIKey is LRQYCWCIMUDXEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N5O3/c22-13-18(21(28)25-29)24-20(27)16-7-5-15(6-8-16)17-9-10-19(23-14-17)26-11-3-1-2-4-12-26/h5-10,14,18,29H,1-4,11-13,22H2,(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide?
N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide has a molecular weight of 397.48 g/mol, XLogP of 1.69, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]-4-[6-(azepan-1-yl)-3-pyridinyl]benzamide is sourced from PubChem (CID 87199955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).