2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C17H21FN4O3S2 — CID 112802141

IUPAC2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H21FN4O3S2/c18-12-1-2-14-15(9-12)26-17(19-14)20-16(23)10-21-4-6-22(7-5-21)13-3-8-27(24,25)11-13/h1-2,9,13H,3-8,10-11H2,(H,19,20,23)
InChIKeyDUPYWDNGWZLNEU-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.18
Rot. Bonds4

About 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 112802141) has the molecular formula C17H21FN4O3S2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
PubChem CID112802141
Molecular FormulaC17H21FN4O3S2
Molecular Weight412.51 g/mol
Exact Mass412.10
IUPAC Name2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C17H21FN4O3S2/c18-12-1-2-14-15(9-12)26-17(19-14)20-16(23)10-21-4-6-22(7-5-21)13-3-8-27(24,25)11-13/h1-2,9,13H,3-8,10-11H2,(H,19,20,23)
InChIKeyDUPYWDNGWZLNEU-UHFFFAOYSA-N
XLogP1.18
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 112802141) is 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is O=C(CN1CCN(C2CCS(=O)(=O)C2)CC1)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is DUPYWDNGWZLNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3S2/c18-12-1-2-14-15(9-12)26-17(19-14)20-16(23)10-21-4-6-22(7-5-21)13-3-8-27(24,25)11-13/h1-2,9,13H,3-8,10-11H2,(H,19,20,23).
What are the key properties of 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?
2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 412.51 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 112802141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).