4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide

C30H36N6O3S2 — CID 23879410

About 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide

4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide (PubChem CID 23879410) has the molecular formula C30H36N6O3S2 and a molecular weight of 592.79 g/mol. Its IUPAC name is 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
• PubChem CID: 23879410
• Molecular Formula: C30H36N6O3S2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.23
• IUPAC Name: 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
• SMILES: CN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cs3)CC2)cc1
• InChI: InChI=1S/C30H36N6O3S2/c1-33(2)24-6-4-23(5-7-24)31-30(40)36-11-9-22(10-12-36)28-32-25(19-41-28)29(37)35-15-13-34(14-16-35)18-21-3-8-26-27(17-21)39-20-38-26/h3-8,17,19,22H,9-16,18,20H2,1-2H3,(H,31,40)
• InChIKey: YJHRUCOVAFUCPH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 73.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	4.47
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide?

The IUPAC name of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide (CID 23879410) is 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide.

What is the SMILES notation for 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide?

The canonical SMILES for 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide is CN(C)c1ccc(NC(=S)N2CCC(c3nc(C(=O)N4CCN(Cc5ccc6c(c5)OCO6)CC4)cs3)CC2)cc1.

What is the InChIKey of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide?

The InChIKey is YJHRUCOVAFUCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3S2/c1-33(2)24-6-4-23(5-7-24)31-30(40)36-11-9-22(10-12-36)28-32-25(19-41-28)29(37)35-15-13-34(14-16-35)18-21-3-8-26-27(17-21)39-20-38-26/h3-8,17,19,22H,9-16,18,20H2,1-2H3,(H,31,40).

What are the key properties of 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide?

4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide has a molecular weight of 592.79 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 23879410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).