4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride

C41H68Cl2N10O11S2 — CID 158661882

IUPAC4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)cn1.CCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)CC2)cn1.Cl.Cl
InChIInChI=1S/C23H37N5O6S.C18H29N5O5S.2ClH/c1-2-3-6-19-17-25-20(18-24-19)27-10-12-28(13-11-27)35(30,31)23(8-15-32-16-9-23)22(29)26-34-21-7-4-5-14-33-21;1-2-3-4-15-13-20-16(14-19-15)22-7-9-23(10-8-22)29(26,27)18(17(24)21-25)5-11-28-12-6-18;;/h17-18,21H,2-16H2,1H3,(H,26,29);13-14,25H,2-12H2,1H3,(H,21,24);2*1H
InChIKeyMAEWVDVGMACHOD-UHFFFAOYSA-N
MW1012.09 g/mol
LogP2.56
Rot. Bonds16

About 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride

4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride (PubChem CID 158661882) has the molecular formula C41H68Cl2N10O11S2 and a molecular weight of 1012.09 g/mol. Its IUPAC name is 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride
PubChem CID158661882
Molecular FormulaC41H68Cl2N10O11S2
Molecular Weight1012.09 g/mol
Exact Mass1010.39
IUPAC Name4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride
SMILESCCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)cn1.CCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)CC2)cn1.Cl.Cl
InChIInChI=1S/C23H37N5O6S.C18H29N5O5S.2ClH/c1-2-3-6-19-17-25-20(18-24-19)27-10-12-28(13-11-27)35(30,31)23(8-15-32-16-9-23)22(29)26-34-21-7-4-5-14-33-21;1-2-3-4-15-13-20-16(14-19-15)22-7-9-23(10-8-22)29(26,27)18(17(24)21-25)5-11-28-12-6-18;;/h17-18,21H,2-16H2,1H3,(H,26,29);13-14,25H,2-12H2,1H3,(H,21,24);2*1H
InChIKeyMAEWVDVGMACHOD-UHFFFAOYSA-N
XLogP2.56
TPSA248.15 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.09
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'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 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride?
The IUPAC name of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride (CID 158661882) is 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride?
The canonical SMILES for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride is CCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)cn1.CCCCc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)CC2)cn1.Cl.Cl.
What is the InChIKey of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride?
The InChIKey is MAEWVDVGMACHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O6S.C18H29N5O5S.2ClH/c1-2-3-6-19-17-25-20(18-24-19)27-10-12-28(13-11-27)35(30,31)23(8-15-32-16-9-23)22(29)26-34-21-7-4-5-14-33-21;1-2-3-4-15-13-20-16(14-19-15)22-7-9-23(10-8-22)29(26,27)18(17(24)21-25)5-11-28-12-6-18;;/h17-18,21H,2-16H2,1H3,(H,26,29);13-14,25H,2-12H2,1H3,(H,21,24);2*1H.
What are the key properties of 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride?
4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride has a molecular weight of 1012.09 g/mol, XLogP of 2.56, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide;4-[4-(5-butylpyrazin-2-yl)piperazin-1-yl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide;dihydrochloride is sourced from PubChem (CID 158661882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).