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

C29H27N5O4S — CID 42625971

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

4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 42625971) has the molecular formula C29H27N5O4S and a molecular weight of 541.63 g/mol. Its IUPAC name is 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
• PubChem CID: 42625971
• Molecular Formula: C29H27N5O4S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.18
• IUPAC Name: 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide
• SMILES: O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3nc(-c4cccnc4)cs3)c2)cc1)NOC1CCCCO1
• InChI: InChI=1S/C29H27N5O4S/c35-26(34-38-27-8-1-2-16-37-27)14-11-20-9-12-21(13-10-20)28(36)31-23-6-3-7-24(17-23)32-29-33-25(19-39-29)22-5-4-15-30-18-22/h3-7,9-15,17-19,27H,1-2,8,16H2,(H,31,36)(H,32,33)(H,34,35)/b14-11+
• InChIKey: HOGSDQGCQVLWSQ-SDNWHVSQSA-N
• XLogP: 5.79
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 42625971) is 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide.

What is the SMILES notation for 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

The canonical SMILES for 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is O=C(/C=C/c1ccc(C(=O)Nc2cccc(Nc3nc(-c4cccnc4)cs3)c2)cc1)NOC1CCCCO1.

What is the InChIKey of 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

The InChIKey is HOGSDQGCQVLWSQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H27N5O4S/c35-26(34-38-27-8-1-2-16-37-27)14-11-20-9-12-21(13-10-20)28(36)31-23-6-3-7-24(17-23)32-29-33-25(19-39-29)22-5-4-15-30-18-22/h3-7,9-15,17-19,27H,1-2,8,16H2,(H,31,36)(H,32,33)(H,34,35)/b14-11+.

What are the key properties of 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide?

4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 541.63 g/mol, XLogP of 5.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]-N-[3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 42625971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).