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

C22H28ClF2N5O4S — CID 10346956

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

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 10346956) has the molecular formula C22H28ClF2N5O4S and a molecular weight of 532.01 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• PubChem CID: 10346956
• Molecular Formula: C22H28ClF2N5O4S
• Molecular Weight: 532.01 g/mol
• Exact Mass: 531.15
• IUPAC Name: 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide
• SMILES: NC(=O)c1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCCCN1CCCCC1CO
• InChI: InChI=1S/C22H28ClF2N5O4S/c23-13-9-16(24)15(17(25)10-13)12-34-20-18(19(26)32)21(35-29-20)28-22(33)27-6-2-4-8-30-7-3-1-5-14(30)11-31/h9-10,14,31H,1-8,11-12H2,(H2,26,32)(H2,27,28,33)
• InChIKey: DGXJAGGCMLMDSU-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 129.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.01
LogP ≤ 5	3.50
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-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide?

The IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 10346956) is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide.

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

The canonical SMILES for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCCCN1CCCCC1CO.

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

The InChIKey is DGXJAGGCMLMDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N5O4S/c23-13-9-16(24)15(17(25)10-13)12-34-20-18(19(26)32)21(35-29-20)28-22(33)27-6-2-4-8-30-7-3-1-5-14(30)11-31/h9-10,14,31H,1-8,11-12H2,(H2,26,32)(H2,27,28,33).

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

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 532.01 g/mol, XLogP of 3.50, 11 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-[2-(hydroxymethyl)piperidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 10346956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).