2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

C20H25ClN4O3S — CID 55428969

IUPAC2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2csc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C20H25ClN4O3S/c1-28-11-3-6-22-18(26)13-24-7-9-25(10-8-24)20(27)17-14-29-19(23-17)15-4-2-5-16(21)12-15/h2,4-5,12,14H,3,6-11,13H2,1H3,(H,22,26)
InChIKeyOXFKFXFWGUJLIY-UHFFFAOYSA-N
MW436.97 g/mol
LogP2.37
Rot. Bonds8

About 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide

2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 55428969) has the molecular formula C20H25ClN4O3S and a molecular weight of 436.97 g/mol. Its IUPAC name is 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
PubChem CID55428969
Molecular FormulaC20H25ClN4O3S
Molecular Weight436.97 g/mol
Exact Mass436.13
IUPAC Name2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCN(C(=O)c2csc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C20H25ClN4O3S/c1-28-11-3-6-22-18(26)13-24-7-9-25(10-8-24)20(27)17-14-29-19(23-17)15-4-2-5-16(21)12-15/h2,4-5,12,14H,3,6-11,13H2,1H3,(H,22,26)
InChIKeyOXFKFXFWGUJLIY-UHFFFAOYSA-N
XLogP2.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.97
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide (CID 55428969) is 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCN(C(=O)c2csc(-c3cccc(Cl)c3)n2)CC1.
What is the InChIKey of 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is OXFKFXFWGUJLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3S/c1-28-11-3-6-22-18(26)13-24-7-9-25(10-8-24)20(27)17-14-29-19(23-17)15-4-2-5-16(21)12-15/h2,4-5,12,14H,3,6-11,13H2,1H3,(H,22,26).
What are the key properties of 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide?
2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 436.97 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 55428969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).