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

C27H31Cl2N7OS2 — CID 3643946

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

4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide (PubChem CID 3643946) has the molecular formula C27H31Cl2N7OS2 and a molecular weight of 604.63 g/mol. Its IUPAC name is 4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: 4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide
• PubChem CID: 3643946
• Molecular Formula: C27H31Cl2N7OS2
• Molecular Weight: 604.63 g/mol
• Exact Mass: 603.14
• IUPAC Name: 4-[4-[4-(3,5-dichloro-4-pyridinyl)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(c5c(Cl)cncc5Cl)CC4)cs3)CC2)cc1
• InChI: InChI=1S/C27H31Cl2N7OS2/c1-33(2)20-5-3-19(4-6-20)31-27(38)36-9-7-18(8-10-36)25-32-23(17-39-25)26(37)35-13-11-34(12-14-35)24-21(28)15-30-16-22(24)29/h3-6,15-18H,7-14H2,1-2H3,(H,31,38)
• InChIKey: JAKIQPUHOFQGHX-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide (CID 3643946) is 4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide.

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

The canonical SMILES for 4-[4-[4-(3,5-dichloro-4-pyridinyl)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(c5c(Cl)cncc5Cl)CC4)cs3)CC2)cc1.

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

The InChIKey is JAKIQPUHOFQGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N7OS2/c1-33(2)20-5-3-19(4-6-20)31-27(38)36-9-7-18(8-10-36)25-32-23(17-39-25)26(37)35-13-11-34(12-14-35)24-21(28)15-30-16-22(24)29/h3-6,15-18H,7-14H2,1-2H3,(H,31,38).

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

4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide has a molecular weight of 604.63 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]-N-[4-(dimethylamino)phenyl]piperidine-1-carbothioamide is sourced from PubChem (CID 3643946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).