1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea

C22H28ClN5O3S2 — CID 3870023

About 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea

1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea (PubChem CID 3870023) has the molecular formula C22H28ClN5O3S2 and a molecular weight of 510.09 g/mol. Its IUPAC name is 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea.

Molecular Properties

• Compound Name: 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea
• PubChem CID: 3870023
• Molecular Formula: C22H28ClN5O3S2
• Molecular Weight: 510.09 g/mol
• Exact Mass: 509.13
• IUPAC Name: 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea
• SMILES: CNC(=S)N(C)NC(=O)c1csc(C2CCN(C(=O)C(C)(C)Oc3ccccc3Cl)CC2)n1
• InChI: InChI=1S/C22H28ClN5O3S2/c1-22(2,31-17-8-6-5-7-15(17)23)20(30)28-11-9-14(10-12-28)19-25-16(13-33-19)18(29)26-27(4)21(32)24-3/h5-8,13-14H,9-12H2,1-4H3,(H,24,32)(H,26,29)
• InChIKey: OZQODYAZMOOOOZ-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.09
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea?

The IUPAC name of 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea (CID 3870023) is 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea.

What is the SMILES notation for 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea?

The canonical SMILES for 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea is CNC(=S)N(C)NC(=O)c1csc(C2CCN(C(=O)C(C)(C)Oc3ccccc3Cl)CC2)n1.

What is the InChIKey of 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea?

The InChIKey is OZQODYAZMOOOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3S2/c1-22(2,31-17-8-6-5-7-15(17)23)20(30)28-11-9-14(10-12-28)19-25-16(13-33-19)18(29)26-27(4)21(32)24-3/h5-8,13-14H,9-12H2,1-4H3,(H,24,32)(H,26,29).

What are the key properties of 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea?

1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea has a molecular weight of 510.09 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea is sourced from PubChem (CID 3870023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).