N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide

C26H33N5O3 — CID 90080259

IUPACN-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@@H](C(=O)N1CCN(c2cccc(C)n2)CC1)N(C=O)c1ccccc1
InChIInChI=1S/C26H33N5O3/c1-3-25(33)27-15-8-7-13-23(31(20-32)22-11-5-4-6-12-22)26(34)30-18-16-29(17-19-30)24-14-9-10-21(2)28-24/h3-6,9-12,14,20,23H,1,7-8,13,15-19H2,2H3,(H,27,33)/t23-/m0/s1
InChIKeyNRYJIXUMIYAGQY-QHCPKHFHSA-N
MW463.58 g/mol
LogP2.54
Rot. Bonds11

About N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide

N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (PubChem CID 90080259) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
PubChem CID90080259
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC NameN-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@@H](C(=O)N1CCN(c2cccc(C)n2)CC1)N(C=O)c1ccccc1
InChIInChI=1S/C26H33N5O3/c1-3-25(33)27-15-8-7-13-23(31(20-32)22-11-5-4-6-12-22)26(34)30-18-16-29(17-19-30)24-14-9-10-21(2)28-24/h3-6,9-12,14,20,23H,1,7-8,13,15-19H2,2H3,(H,27,33)/t23-/m0/s1
InChIKeyNRYJIXUMIYAGQY-QHCPKHFHSA-N
XLogP2.54
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]benzamide
CID 78071993
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
benzyl N-[(2S)-1-oxo-6-(prop-2-enoylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)hexan-2-yl]carbamate
CID 71459386
2-methyl-1-[4-(6-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-one
CID 133482860
benzyl N-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 78074666
N-[(5S)-5-[[2-(2-methylphenyl)acetyl]amino]-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
CID 165400408
benzyl (3R)-3-[4-(naphthalene-2-carbonyl)piperazine-1-carbonyl]-7-(prop-2-enoylamino)heptanoate
CID 159802119
benzyl N-[(2S)-1-oxo-1-piperidin-1-yl-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459380
(4S)-3-[2-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72928233
4-[3-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]piperidin-1-yl]-N-pentylpiperidine-1-carboxamide
CID 23626884
N-(2,5-dimethylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 3680055
ethyl-[1-(6-methyl-2-pyridinyl)piperidin-4-yl]carbamic acid
CID 67136421

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The IUPAC name of N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (CID 90080259) is N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.
What is the SMILES notation for N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The canonical SMILES for N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is C=CC(=O)NCCCC[C@@H](C(=O)N1CCN(c2cccc(C)n2)CC1)N(C=O)c1ccccc1.
What is the InChIKey of N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The InChIKey is NRYJIXUMIYAGQY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-3-25(33)27-15-8-7-13-23(31(20-32)22-11-5-4-6-12-22)26(34)30-18-16-29(17-19-30)24-14-9-10-21(2)28-24/h3-6,9-12,14,20,23H,1,7-8,13,15-19H2,2H3,(H,27,33)/t23-/m0/s1.
What are the key properties of N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide has a molecular weight of 463.58 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-(N-formylanilino)-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is sourced from PubChem (CID 90080259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).