4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide

C30H38N6O3S2 — CID 3845720

About 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide

4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide (PubChem CID 3845720) has the molecular formula C30H38N6O3S2 and a molecular weight of 594.81 g/mol. Its IUPAC name is 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
• PubChem CID: 3845720
• Molecular Formula: C30H38N6O3S2
• Molecular Weight: 594.81 g/mol
• Exact Mass: 594.24
• IUPAC Name: 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
• SMILES: COc1ccc(N2CCN(C(=O)c3csc(C4CCN(C(=S)Nc5ccc(N(C)C)cc5)CC4)n3)CC2)c(OC)c1
• InChI: InChI=1S/C30H38N6O3S2/c1-33(2)23-7-5-22(6-8-23)31-30(40)36-13-11-21(12-14-36)28-32-25(20-41-28)29(37)35-17-15-34(16-18-35)26-10-9-24(38-3)19-27(26)39-4/h5-10,19-21H,11-18H2,1-4H3,(H,31,40)
• InChIKey: JDEYSLUEZNIJRX-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 73.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.81
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide?

The IUPAC name of 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide (CID 3845720) is 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide.

What is the SMILES notation for 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide?

The canonical SMILES for 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide is COc1ccc(N2CCN(C(=O)c3csc(C4CCN(C(=S)Nc5ccc(N(C)C)cc5)CC4)n3)CC2)c(OC)c1.

What is the InChIKey of 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide?

The InChIKey is JDEYSLUEZNIJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3S2/c1-33(2)23-7-5-22(6-8-23)31-30(40)36-13-11-21(12-14-36)28-32-25(20-41-28)29(37)35-17-15-34(16-18-35)26-10-9-24(38-3)19-27(26)39-4/h5-10,19-21H,11-18H2,1-4H3,(H,31,40).

What are the key properties of 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide?

4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide has a molecular weight of 594.81 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,4-dimethoxyphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 3845720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).