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

C21H31N5O3 — CID 71462878

IUPACN-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C21H31N5O3/c1-4-20(28)22-11-6-5-9-18(24-17(3)27)21(29)26-14-12-25(13-15-26)19-10-7-8-16(2)23-19/h4,7-8,10,18H,1,5-6,9,11-15H2,2-3H3,(H,22,28)(H,24,27)/t18-/m0/s1
InChIKeyVAOHHSLXZULZFJ-SFHVURJKSA-N
MW401.51 g/mol
LogP1.02
Rot. Bonds9

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

N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (PubChem CID 71462878) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
PubChem CID71462878
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC NameN-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide
SMILESC=CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C21H31N5O3/c1-4-20(28)22-11-6-5-9-18(24-17(3)27)21(29)26-14-12-25(13-15-26)19-10-7-8-16(2)23-19/h4,7-8,10,18H,1,5-6,9,11-15H2,2-3H3,(H,22,28)(H,24,27)/t18-/m0/s1
InChIKeyVAOHHSLXZULZFJ-SFHVURJKSA-N
XLogP1.02
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.02
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'}

Analyze N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

L-375378
CID 154118
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-3-((R)-1-methyl-2-phenyl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 11796404
N-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 4595252
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-((R)-3-isobutyl-3,6-dimethyl-2,8-dioxo-2,3,4,8-tetrahydro-1H-[1,7]naphthyridin-7-yl)-acetamide
CID 10387708
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-((R)-6-methyl-2,8-dioxo-3-propyl-2,3,4,8-tetrahydro-1H-[1,7]naphthyridin-7-yl)-acetamide
CID 12042267
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-((R)-3-cyclopropylmethyl-6-methyl-2,8-dioxo-2,3,4,8-tetrahydro-1H-[1,7]naphthyridin-7-yl)-acetamide
CID 44266844
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-((R)-3-isobutyl-6-methyl-2,8-dioxo-2,3,4,8-tetrahydro-1H-[1,7]naphthyridin-7-yl)-acetamide
CID 44266873
2-(2,4-dioxo-1,3-diazaspiro[4.4]non-3-yl)-N-(6-methylpyridin-2-yl)acetamide
CID 24981032
N-{4-methyl-1-oxo-1-[4-(pyridin-2-yl)piperazin-1-yl]pentan-2-yl}cyclohexanecarboxamide
CID 9550400
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyridin-1-yl)-acetamide
CID 9865994
N-(6-Amino-2-methyl-pyridin-3-ylmethyl)-2-[6-methyl-3-((S)-1-methyl-2-phenyl-ethylamino)-2-oxo-2H-pyrazin-1-yl]-acetamide
CID 10835917
6-methyl-N-(6-methylpyridin-2-yl)picolinamide
CID 11195510

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The IUPAC name of N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide (CID 71462878) is N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide.
What is the SMILES notation for N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The canonical SMILES for N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is C=CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
The InChIKey is VAOHHSLXZULZFJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-4-20(28)22-11-6-5-9-18(24-17(3)27)21(29)26-14-12-25(13-15-26)19-10-7-8-16(2)23-19/h4,7-8,10,18H,1,5-6,9,11-15H2,2-3H3,(H,22,28)(H,24,27)/t18-/m0/s1.
What are the key properties of N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide?
N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 1.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-acetamido-6-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-6-oxohexyl]prop-2-enamide is sourced from PubChem (CID 71462878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).