2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

C18H22FN4O2S+ — CID 9166689

IUPAC2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1nc(C)c(C(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)s1
InChIInChI=1S/C18H21FN4O2S/c1-12-17(26-13(2)20-12)18(25)23-8-6-22(7-9-23)11-16(24)21-15-5-3-4-14(19)10-15/h3-5,10H,6-9,11H2,1-2H3,(H,21,24)/p+1
InChIKeyIDEMPFLZPZOHML-UHFFFAOYSA-O
MW377.47 g/mol
LogP0.88
Rot. Bonds4

About 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide

2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 9166689) has the molecular formula C18H22FN4O2S+ and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID9166689
Molecular FormulaC18H22FN4O2S+
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1nc(C)c(C(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)s1
InChIInChI=1S/C18H21FN4O2S/c1-12-17(26-13(2)20-12)18(25)23-8-6-22(7-9-23)11-16(24)21-15-5-3-4-14(19)10-15/h3-5,10H,6-9,11H2,1-2H3,(H,21,24)/p+1
InChIKeyIDEMPFLZPZOHML-UHFFFAOYSA-O
XLogP0.88
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide (CID 9166689) is 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is Cc1nc(C)c(C(=O)N2CC[NH+](CC(=O)Nc3cccc(F)c3)CC2)s1.
What is the InChIKey of 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is IDEMPFLZPZOHML-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN4O2S/c1-12-17(26-13(2)20-12)18(25)23-8-6-22(7-9-23)11-16(24)21-15-5-3-4-14(19)10-15/h3-5,10H,6-9,11H2,1-2H3,(H,21,24)/p+1.
What are the key properties of 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 377.47 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 9166689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).