N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide

C24H35N7O4S — CID 21069061

IUPACN-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESCCCCCc1ccc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCN(c4ncccn4)CC3)CC2)nc1
InChIInChI=1S/C24H35N7O4S/c1-2-3-4-6-20-7-8-21(27-19-20)29-15-17-31(18-16-29)36(34,35)24(22(32)28-33)9-13-30(14-10-24)23-25-11-5-12-26-23/h5,7-8,11-12,19,33H,2-4,6,9-10,13-18H2,1H3,(H,28,32)
InChIKeyWJTWLMAQZFZPNJ-UHFFFAOYSA-N
MW517.66 g/mol
LogP1.60
Rot. Bonds9

About N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide

N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide (PubChem CID 21069061) has the molecular formula C24H35N7O4S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
PubChem CID21069061
Molecular FormulaC24H35N7O4S
Molecular Weight517.66 g/mol
Exact Mass517.25
IUPAC NameN-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
SMILESCCCCCc1ccc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCN(c4ncccn4)CC3)CC2)nc1
InChIInChI=1S/C24H35N7O4S/c1-2-3-4-6-20-7-8-21(27-19-20)29-15-17-31(18-16-29)36(34,35)24(22(32)28-33)9-13-30(14-10-24)23-25-11-5-12-26-23/h5,7-8,11-12,19,33H,2-4,6,9-10,13-18H2,1H3,(H,28,32)
InChIKeyWJTWLMAQZFZPNJ-UHFFFAOYSA-N
XLogP1.60
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide (CID 21069061) is N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide is CCCCCc1ccc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCN(c4ncccn4)CC3)CC2)nc1.
What is the InChIKey of N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide?
The InChIKey is WJTWLMAQZFZPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O4S/c1-2-3-4-6-20-7-8-21(27-19-20)29-15-17-31(18-16-29)36(34,35)24(22(32)28-33)9-13-30(14-10-24)23-25-11-5-12-26-23/h5,7-8,11-12,19,33H,2-4,6,9-10,13-18H2,1H3,(H,28,32).
What are the key properties of N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide?
N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 1.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-(5-pentyl-2-pyridinyl)piperazin-1-yl]sulfonyl-1-pyrimidin-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 21069061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).