[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone

C26H30N4O4S — CID 23933569

About [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone

[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone (PubChem CID 23933569) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone
• PubChem CID: 23933569
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone
• SMILES: CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4cccc(OC)c4[N+](=O)[O-])CC3)n2)cc1
• InChI: InChI=1S/C26H30N4O4S/c1-4-28(5-2)20-11-9-18(10-12-20)22-17-35-25(27-22)19-13-15-29(16-14-19)26(31)21-7-6-8-23(34-3)24(21)30(32)33/h6-12,17,19H,4-5,13-16H2,1-3H3
• InChIKey: XETKYWJSTYPKGZ-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 88.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone?

The IUPAC name of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone (CID 23933569) is [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone.

What is the SMILES notation for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone?

The canonical SMILES for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone is CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)c4cccc(OC)c4[N+](=O)[O-])CC3)n2)cc1.

What is the InChIKey of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone?

The InChIKey is XETKYWJSTYPKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-4-28(5-2)20-11-9-18(10-12-20)22-17-35-25(27-22)19-13-15-29(16-14-19)26(31)21-7-6-8-23(34-3)24(21)30(32)33/h6-12,17,19H,4-5,13-16H2,1-3H3.

What are the key properties of [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone?

[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone has a molecular weight of 494.62 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-(3-methoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 23933569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).