4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide

C22H22BrN5O2S — CID 1447465

IUPAC4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide
SMILESO=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN5O2S/c23-18-8-6-17(7-9-18)21(30)26-25-20(29)14-27-10-12-28(13-11-27)22-24-19(15-31-22)16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,25,29)(H,26,30)
InChIKeyFGANHKCDJMEQSO-UHFFFAOYSA-N
MW500.42 g/mol
LogP3.16
Rot. Bonds5

About 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide

4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide (PubChem CID 1447465) has the molecular formula C22H22BrN5O2S and a molecular weight of 500.42 g/mol. Its IUPAC name is 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide
PubChem CID1447465
Molecular FormulaC22H22BrN5O2S
Molecular Weight500.42 g/mol
Exact Mass499.07
IUPAC Name4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide
SMILESO=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H22BrN5O2S/c23-18-8-6-17(7-9-18)21(30)26-25-20(29)14-27-10-12-28(13-11-27)22-24-19(15-31-22)16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,25,29)(H,26,30)
InChIKeyFGANHKCDJMEQSO-UHFFFAOYSA-N
XLogP3.16
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide?
The IUPAC name of 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide (CID 1447465) is 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide.
What is the SMILES notation for 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide?
The canonical SMILES for 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide is O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide?
The InChIKey is FGANHKCDJMEQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2S/c23-18-8-6-17(7-9-18)21(30)26-25-20(29)14-27-10-12-28(13-11-27)22-24-19(15-31-22)16-4-2-1-3-5-16/h1-9,15H,10-14H2,(H,25,29)(H,26,30).
What are the key properties of 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide?
4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide has a molecular weight of 500.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-[2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]acetyl]benzohydrazide is sourced from PubChem (CID 1447465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).