(E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide

C17H20N4O4S2 — CID 11603909

IUPAC(E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncc(/C=C/C(=O)NO)s3)CC2)cc1
InChIInChI=1S/C17H20N4O4S2/c1-13-2-5-15(6-3-13)27(24,25)21-10-8-20(9-11-21)17-18-12-14(26-17)4-7-16(22)19-23/h2-7,12,23H,8-11H2,1H3,(H,19,22)/b7-4+
InChIKeyHXKDKASSZUQWBA-QPJJXVBHSA-N
MW408.51 g/mol
LogP1.48
Rot. Bonds5

About (E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide (PubChem CID 11603909) has the molecular formula C17H20N4O4S2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide
PubChem CID11603909
Molecular FormulaC17H20N4O4S2
Molecular Weight408.51 g/mol
Exact Mass408.09
IUPAC Name(E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ncc(/C=C/C(=O)NO)s3)CC2)cc1
InChIInChI=1S/C17H20N4O4S2/c1-13-2-5-15(6-3-13)27(24,25)21-10-8-20(9-11-21)17-18-12-14(26-17)4-7-16(22)19-23/h2-7,12,23H,8-11H2,1H3,(H,19,22)/b7-4+
InChIKeyHXKDKASSZUQWBA-QPJJXVBHSA-N
XLogP1.48
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 51.48
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)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide (CID 11603909) is (E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide is Cc1ccc(S(=O)(=O)N2CCN(c3ncc(/C=C/C(=O)NO)s3)CC2)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide?
The InChIKey is HXKDKASSZUQWBA-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H20N4O4S2/c1-13-2-5-15(6-3-13)27(24,25)21-10-8-20(9-11-21)17-18-12-14(26-17)4-7-16(22)19-23/h2-7,12,23H,8-11H2,1H3,(H,19,22)/b7-4+.
What are the key properties of (E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide has a molecular weight of 408.51 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 11603909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).