2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile

C28H30N4O2S — CID 3857654

About 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile

2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 3857654) has the molecular formula C28H30N4O2S and a molecular weight of 486.64 g/mol. Its IUPAC name is 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
• PubChem CID: 3857654
• Molecular Formula: C28H30N4O2S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.21
• IUPAC Name: 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile
• SMILES: CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)C(C#N)=Cc4ccc(O)cc4)CC3)n2)cc1
• InChI: InChI=1S/C28H30N4O2S/c1-3-31(4-2)24-9-7-21(8-10-24)26-19-35-27(30-26)22-13-15-32(16-14-22)28(34)23(18-29)17-20-5-11-25(33)12-6-20/h5-12,17,19,22,33H,3-4,13-16H2,1-2H3
• InChIKey: DNSRHHOFUQBEBA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 80.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile?

The IUPAC name of 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile (CID 3857654) is 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile.

What is the SMILES notation for 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile?

The canonical SMILES for 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile is CCN(CC)c1ccc(-c2csc(C3CCN(C(=O)C(C#N)=Cc4ccc(O)cc4)CC3)n2)cc1.

What is the InChIKey of 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile?

The InChIKey is DNSRHHOFUQBEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2S/c1-3-31(4-2)24-9-7-21(8-10-24)26-19-35-27(30-26)22-13-15-32(16-14-22)28(34)23(18-29)17-20-5-11-25(33)12-6-20/h5-12,17,19,22,33H,3-4,13-16H2,1-2H3.

What are the key properties of 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile?

2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 486.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(diethylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]-3-(4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3857654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).