2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide

C26H25ClF2N4O4S — CID 3562780

IUPAC2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide
SMILESCC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cc(F)cc(F)c3)cs2)CC1
InChIInChI=1S/C26H25ClF2N4O4S/c1-26(2,37-21-6-4-3-5-19(21)27)25(36)33-9-7-15(8-10-33)24-30-20(14-38-24)23(35)32-31-22(34)16-11-17(28)13-18(29)12-16/h3-6,11-15H,7-10H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyZKHLSTDHSYKDQJ-UHFFFAOYSA-N
MW563.03 g/mol
LogP4.71
Rot. Bonds6

About 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide

2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3562780) has the molecular formula C26H25ClF2N4O4S and a molecular weight of 563.03 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide
PubChem CID3562780
Molecular FormulaC26H25ClF2N4O4S
Molecular Weight563.03 g/mol
Exact Mass562.13
IUPAC Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide
SMILESCC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cc(F)cc(F)c3)cs2)CC1
InChIInChI=1S/C26H25ClF2N4O4S/c1-26(2,37-21-6-4-3-5-19(21)27)25(36)33-9-7-15(8-10-33)24-30-20(14-38-24)23(35)32-31-22(34)16-11-17(28)13-18(29)12-16/h3-6,11-15H,7-10H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyZKHLSTDHSYKDQJ-UHFFFAOYSA-N
XLogP4.71
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.03
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide (CID 3562780) is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide is CC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cc(F)cc(F)c3)cs2)CC1.
What is the InChIKey of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide?
The InChIKey is ZKHLSTDHSYKDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N4O4S/c1-26(2,37-21-6-4-3-5-19(21)27)25(36)33-9-7-15(8-10-33)24-30-20(14-38-24)23(35)32-31-22(34)16-11-17(28)13-18(29)12-16/h3-6,11-15H,7-10H2,1-2H3,(H,31,34)(H,32,35).
What are the key properties of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide?
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 563.03 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(3,5-difluorobenzoyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3562780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).