4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide

C22H22ClN5O3S — CID 163620208

IUPAC4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide
SMILESO=C(Nc1nc(C[NH+]([O-])N2CCN(C(=O)c3ccccc3)CC2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5O3S/c23-18-8-6-16(7-9-18)20(29)25-22-24-19(15-32-22)14-28(31)27-12-10-26(11-13-27)21(30)17-4-2-1-3-5-17/h1-9,15,28H,10-14H2,(H,24,25,29)
InChIKeyHNLSQALLNKGDLX-UHFFFAOYSA-N
MW471.97 g/mol
LogP2.30
Rot. Bonds6

About 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide

4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide (PubChem CID 163620208) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide.

Molecular Properties

Compound Name4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide
PubChem CID163620208
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide
SMILESO=C(Nc1nc(C[NH+]([O-])N2CCN(C(=O)c3ccccc3)CC2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN5O3S/c23-18-8-6-16(7-9-18)20(29)25-22-24-19(15-32-22)14-28(31)27-12-10-26(11-13-27)21(30)17-4-2-1-3-5-17/h1-9,15,28H,10-14H2,(H,24,25,29)
InChIKeyHNLSQALLNKGDLX-UHFFFAOYSA-N
XLogP2.30
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 52.30
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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Related Compounds

N-[4-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 41160057
4-chloro-N-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazol-2-yl]benzamide
CID 18567922
N-[4-(4-benzylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]-4-chlorobenzamide
CID 16915047
4-chloro-N-[4-(4-phenylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]benzamide
CID 16915044
4-chloro-N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]benzamide
CID 16915172
4-chloro-N-[4-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 59698895
N-[4-[2-[[1-(furan-3-carbonyl)piperidin-4-yl]amino]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 38199475
N-[1-[2-(2-benzamido-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]benzamide
CID 41483133
1-[2-[(4-chlorobenzoyl)amino]-1,3-thiazole-4-carbonyl]piperidine-4-carboxamide
CID 16915175
4-chloro-N-[4-[2-oxo-2-(4-pyridin-2-yloxypiperidin-1-yl)ethyl]-1,3-thiazol-2-yl]benzamide
CID 59698874
2-[(4-chlorobenzoyl)amino]-N-phenyl-1,3-thiazole-4-carboxamide
CID 16915094
4-chloro-N-[4-[2-oxo-2-(2-phenylanilino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 41213333

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide?
The IUPAC name of 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide (CID 163620208) is 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide.
What is the SMILES notation for 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide?
The canonical SMILES for 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide is O=C(Nc1nc(C[NH+]([O-])N2CCN(C(=O)c3ccccc3)CC2)cs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide?
The InChIKey is HNLSQALLNKGDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c23-18-8-6-16(7-9-18)20(29)25-22-24-19(15-32-22)14-28(31)27-12-10-26(11-13-27)21(30)17-4-2-1-3-5-17/h1-9,15,28H,10-14H2,(H,24,25,29).
What are the key properties of 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide?
4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide has a molecular weight of 471.97 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-[[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]methyl]piperazin-1-amine oxide is sourced from PubChem (CID 163620208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).