4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

C25H21N5O3S — CID 42613483

IUPAC4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C25H21N5O3S/c1-16-4-10-20(27-24(32)18-8-5-17(6-9-18)7-11-23(31)30-33)13-21(16)28-25-29-22(15-34-25)19-3-2-12-26-14-19/h2-15,33H,1H3,(H,27,32)(H,28,29)(H,30,31)/b11-7+
InChIKeyOINCRSHJNMRVSX-YRNVUSSQSA-N
MW471.54 g/mol
LogP5.03
Rot. Bonds7

About 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide

4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 42613483) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
PubChem CID42613483
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIInChI=1S/C25H21N5O3S/c1-16-4-10-20(27-24(32)18-8-5-17(6-9-18)7-11-23(31)30-33)13-21(16)28-25-29-22(15-34-25)19-3-2-12-26-14-19/h2-15,33H,1H3,(H,27,32)(H,28,29)(H,30,31)/b11-7+
InChIKeyOINCRSHJNMRVSX-YRNVUSSQSA-N
XLogP5.03
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 55.03
H-Bond Donors ≤ 54
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 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 42613483) is 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1Nc1nc(-c2cccnc2)cs1.
What is the InChIKey of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
The InChIKey is OINCRSHJNMRVSX-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-16-4-10-20(27-24(32)18-8-5-17(6-9-18)7-11-23(31)30-33)13-21(16)28-25-29-22(15-34-25)19-3-2-12-26-14-19/h2-15,33H,1H3,(H,27,32)(H,28,29)(H,30,31)/b11-7+.
What are the key properties of 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 471.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[4-methyl-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 42613483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).