3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide

C21H26ClF2N5O4S — CID 54217121

About 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 54217121) has the molecular formula C21H26ClF2N5O4S and a molecular weight of 517.99 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• PubChem CID: 54217121
• Molecular Formula: C21H26ClF2N5O4S
• Molecular Weight: 517.99 g/mol
• Exact Mass: 517.14
• IUPAC Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• SMILES: NC(=O)c1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCCCN1CCCC(O)C1
• InChI: InChI=1S/C21H26ClF2N5O4S/c22-12-8-15(23)14(16(24)9-12)11-33-19-17(18(25)31)20(34-28-19)27-21(32)26-5-1-2-6-29-7-3-4-13(30)10-29/h8-9,13,30H,1-7,10-11H2,(H2,25,31)(H2,26,27,32)
• InChIKey: PZZKUCCOCXREFT-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 129.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.99
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 54217121) is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

What is the SMILES notation for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The canonical SMILES for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCCCN1CCCC(O)C1.

What is the InChIKey of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The InChIKey is PZZKUCCOCXREFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N5O4S/c22-12-8-15(23)14(16(24)9-12)11-33-19-17(18(25)31)20(34-28-19)27-21(32)26-5-1-2-6-29-7-3-4-13(30)10-29/h8-9,13,30H,1-7,10-11H2,(H2,25,31)(H2,26,27,32).

What are the key properties of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 517.99 g/mol, XLogP of 3.11, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54217121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).