N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide

C26H30N6O3S2 — CID 3540063

About N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide

N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide (PubChem CID 3540063) has the molecular formula C26H30N6O3S2 and a molecular weight of 538.70 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
• PubChem CID: 3540063
• Molecular Formula: C26H30N6O3S2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.18
• IUPAC Name: N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide
• SMILES: COc1ccccc1C(=O)NNC(=O)c1csc(C2CCN(C(=S)Nc3ccc(N(C)C)cc3)CC2)n1
• InChI: InChI=1S/C26H30N6O3S2/c1-31(2)19-10-8-18(9-11-19)27-26(36)32-14-12-17(13-15-32)25-28-21(16-37-25)24(34)30-29-23(33)20-6-4-5-7-22(20)35-3/h4-11,16-17H,12-15H2,1-3H3,(H,27,36)(H,29,33)(H,30,34)
• InChIKey: HRIAUSZHMQQRSE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide (CID 3540063) is N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide.

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

The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide is COc1ccccc1C(=O)NNC(=O)c1csc(C2CCN(C(=S)Nc3ccc(N(C)C)cc3)CC2)n1.

What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide?

The InChIKey is HRIAUSZHMQQRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S2/c1-31(2)19-10-8-18(9-11-19)27-26(36)32-14-12-17(13-15-32)25-28-21(16-37-25)24(34)30-29-23(33)20-6-4-5-7-22(20)35-3/h4-11,16-17H,12-15H2,1-3H3,(H,27,36)(H,29,33)(H,30,34).

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

N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide has a molecular weight of 538.70 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-4-[4-[[(2-methoxybenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carbothioamide is sourced from PubChem (CID 3540063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).