N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide

C26H33N5O3 — CID 78071993

IUPACN-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide
SMILESC=CC(=O)NCCCCC(NC(=O)c1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C26H33N5O3/c1-3-24(32)27-15-8-7-13-22(29-25(33)21-11-5-4-6-12-21)26(34)31-18-16-30(17-19-31)23-14-9-10-20(2)28-23/h3-6,9-12,14,22H,1,7-8,13,15-19H2,2H3,(H,27,32)(H,29,33)
InChIKeyVRGQDXWIDOZWDV-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.31
Rot. Bonds10

About N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide

N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide (PubChem CID 78071993) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide
PubChem CID78071993
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide
SMILESC=CC(=O)NCCCCC(NC(=O)c1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C26H33N5O3/c1-3-24(32)27-15-8-7-13-22(29-25(33)21-11-5-4-6-12-21)26(34)31-18-16-30(17-19-31)23-14-9-10-20(2)28-23/h3-6,9-12,14,22H,1,7-8,13,15-19H2,2H3,(H,27,32)(H,29,33)
InChIKeyVRGQDXWIDOZWDV-UHFFFAOYSA-N
XLogP2.31
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]naphthalene-2-carboxamide
CID 71459379
N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
CID 90080259
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
CID 165400408
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 78074666
N-[(2S)-1-[4-[(2S)-2-[[2-(2-methylphenyl)acetyl]amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]-1-oxopropan-2-yl]naphthalene-1-carboxamide
CID 171348018
benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
benzyl N-[(2S)-1-(4,4-difluoropiperidin-1-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459383
2-methyl-1-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
CID 133482860
N-[(2R)-1-[4-(2-methylphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9153018
benzyl N-[(2S)-1-[4-(benzenesulfonylmethyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 153299590
N-[3-hydroxy-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 5096107

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide?
The IUPAC name of N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide (CID 78071993) is N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide.
What is the SMILES notation for N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide?
The canonical SMILES for N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide is C=CC(=O)NCCCCC(NC(=O)c1ccccc1)C(=O)N1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide?
The InChIKey is VRGQDXWIDOZWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-3-24(32)27-15-8-7-13-22(29-25(33)21-11-5-4-6-12-21)26(34)31-18-16-30(17-19-31)23-14-9-10-20(2)28-23/h3-6,9-12,14,22H,1,7-8,13,15-19H2,2H3,(H,27,32)(H,29,33).
What are the key properties of N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide?
N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide has a molecular weight of 463.58 g/mol, XLogP of 2.31, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide is sourced from PubChem (CID 78071993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).