(E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide

C16H17FN4O4S2 — CID 11531687

IUPAC(E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1)NO
InChIInChI=1S/C16H17FN4O4S2/c17-12-1-4-14(5-2-12)27(24,25)21-9-7-20(8-10-21)16-18-11-13(26-16)3-6-15(22)19-23/h1-6,11,23H,7-10H2,(H,19,22)/b6-3+
InChIKeyUVJUPWZVBDPWQJ-ZZXKWVIFSA-N
MW412.47 g/mol
LogP1.31
Rot. Bonds5

About (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide (PubChem CID 11531687) has the molecular formula C16H17FN4O4S2 and a molecular weight of 412.47 g/mol. Its IUPAC name is (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide
PubChem CID11531687
Molecular FormulaC16H17FN4O4S2
Molecular Weight412.47 g/mol
Exact Mass412.07
IUPAC Name(E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1cnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1)NO
InChIInChI=1S/C16H17FN4O4S2/c17-12-1-4-14(5-2-12)27(24,25)21-9-7-20(8-10-21)16-18-11-13(26-16)3-6-15(22)19-23/h1-6,11,23H,7-10H2,(H,19,22)/b6-3+
InChIKeyUVJUPWZVBDPWQJ-ZZXKWVIFSA-N
XLogP1.31
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide (CID 11531687) is (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1cnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1)NO.
What is the InChIKey of (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide?
The InChIKey is UVJUPWZVBDPWQJ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H17FN4O4S2/c17-12-1-4-14(5-2-12)27(24,25)21-9-7-20(8-10-21)16-18-11-13(26-16)3-6-15(22)19-23/h1-6,11,23H,7-10H2,(H,19,22)/b6-3+.
What are the key properties of (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide has a molecular weight of 412.47 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 11531687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).