N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid

C20H27F3N4O7S2 — CID 169430616

IUPACN-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCC#Cc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O5S2.C2HF3O2/c1-2-3-4-5-15-14-19-17(28-15)21-8-10-22(11-9-21)29(25,26)18(16(23)20-24)6-12-27-13-7-18;3-2(4,5)1(6)7/h14,24H,2-3,6-13H2,1H3,(H,20,23);(H,6,7)
InChIKeyBGXGGFHIBICWAF-UHFFFAOYSA-N
MW556.59 g/mol
LogP1.43
Rot. Bonds5

About N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid

N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 169430616) has the molecular formula C20H27F3N4O7S2 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID169430616
Molecular FormulaC20H27F3N4O7S2
Molecular Weight556.59 g/mol
Exact Mass556.13
IUPAC NameN-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCC#Cc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N4O5S2.C2HF3O2/c1-2-3-4-5-15-14-19-17(28-15)21-8-10-22(11-9-21)29(25,26)18(16(23)20-24)6-12-27-13-7-18;3-2(4,5)1(6)7/h14,24H,2-3,6-13H2,1H3,(H,20,23);(H,6,7)
InChIKeyBGXGGFHIBICWAF-UHFFFAOYSA-N
XLogP1.43
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 169430616) is N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid is CCCC#Cc1cnc(N2CCN(S(=O)(=O)C3(C(=O)NO)CCOCC3)CC2)s1.O=C(O)C(F)(F)F.
What is the InChIKey of N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is BGXGGFHIBICWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S2.C2HF3O2/c1-2-3-4-5-15-14-19-17(28-15)21-8-10-22(11-9-21)29(25,26)18(16(23)20-24)6-12-27-13-7-18;3-2(4,5)1(6)7/h14,24H,2-3,6-13H2,1H3,(H,20,23);(H,6,7).
What are the key properties of N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid?
N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 556.59 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-(5-pent-1-ynyl-1,3-thiazol-2-yl)piperazin-1-yl]sulfonyloxane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 169430616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).