2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

C19H18ClFN4O3S — CID 36781530

IUPAC2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)no1
InChIInChI=1S/C19H18ClFN4O3S/c1-11-8-15(23-28-11)22-16(26)10-24-4-6-25(7-5-24)19(27)18-17(20)13-3-2-12(21)9-14(13)29-18/h2-3,8-9H,4-7,10H2,1H3,(H,22,23,26)
InChIKeyUPZIJMUDYXEGCY-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.39
Rot. Bonds4

About 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (PubChem CID 36781530) has the molecular formula C19H18ClFN4O3S and a molecular weight of 436.90 g/mol. Its IUPAC name is 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
PubChem CID36781530
Molecular FormulaC19H18ClFN4O3S
Molecular Weight436.90 g/mol
Exact Mass436.08
IUPAC Name2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
SMILESCc1cc(NC(=O)CN2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)no1
InChIInChI=1S/C19H18ClFN4O3S/c1-11-8-15(23-28-11)22-16(26)10-24-4-6-25(7-5-24)19(27)18-17(20)13-3-2-12(21)9-14(13)29-18/h2-3,8-9H,4-7,10H2,1H3,(H,22,23,26)
InChIKeyUPZIJMUDYXEGCY-UHFFFAOYSA-N
XLogP3.39
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide (CID 36781530) is 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is Cc1cc(NC(=O)CN2CCN(C(=O)c3sc4cc(F)ccc4c3Cl)CC2)no1.
What is the InChIKey of 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is UPZIJMUDYXEGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O3S/c1-11-8-15(23-28-11)22-16(26)10-24-4-6-25(7-5-24)19(27)18-17(20)13-3-2-12(21)9-14(13)29-18/h2-3,8-9H,4-7,10H2,1H3,(H,22,23,26).
What are the key properties of 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide?
2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 436.90 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 36781530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).