N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

C24H30N6O5S2 — CID 88584489

About N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide

N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 88584489) has the molecular formula C24H30N6O5S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 88584489
• Molecular Formula: C24H30N6O5S2
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.17
• IUPAC Name: N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
• SMILES: O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(C4=C(CN5CCOCC5)SCC4)cc3)CC2)nc1
• InChI: InChI=1S/C24H30N6O5S2/c31-23(27-32)19-15-25-24(26-16-19)29-6-8-30(9-7-29)37(33,34)20-3-1-18(2-4-20)21-5-14-36-22(21)17-28-10-12-35-13-11-28/h1-4,15-16,32H,5-14,17H2,(H,27,31)
• InChIKey: KDLQOGWIUKNKRX-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide (CID 88584489) is N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(C4=C(CN5CCOCC5)SCC4)cc3)CC2)nc1.

What is the InChIKey of N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is KDLQOGWIUKNKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O5S2/c31-23(27-32)19-15-25-24(26-16-19)29-6-8-30(9-7-29)37(33,34)20-3-1-18(2-4-20)21-5-14-36-22(21)17-28-10-12-35-13-11-28/h1-4,15-16,32H,5-14,17H2,(H,27,31).

What are the key properties of N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide?

N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 546.68 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[4-[4-[5-(morpholin-4-ylmethyl)-2,3-dihydrothiophen-4-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 88584489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).