1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C17H17FN4O2S2 — CID 984852

IUPAC1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)s1
InChIInChI=1S/C17H17FN4O2S2/c1-10-19-20-17(26-10)25-9-15(23)22-6-4-11(5-7-22)16-13-8-12(18)2-3-14(13)24-21-16/h2-3,8,11H,4-7,9H2,1H3
InChIKeyBNIVNLSSZCCEPY-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.63
Rot. Bonds4

About 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 984852) has the molecular formula C17H17FN4O2S2 and a molecular weight of 392.48 g/mol. Its IUPAC name is 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID984852
Molecular FormulaC17H17FN4O2S2
Molecular Weight392.48 g/mol
Exact Mass392.08
IUPAC Name1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)s1
InChIInChI=1S/C17H17FN4O2S2/c1-10-19-20-17(26-10)25-9-15(23)22-6-4-11(5-7-22)16-13-8-12(18)2-3-14(13)24-21-16/h2-3,8,11H,4-7,9H2,1H3
InChIKeyBNIVNLSSZCCEPY-UHFFFAOYSA-N
XLogP3.63
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 984852) is 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)s1.
What is the InChIKey of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is BNIVNLSSZCCEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S2/c1-10-19-20-17(26-10)25-9-15(23)22-6-4-11(5-7-22)16-13-8-12(18)2-3-14(13)24-21-16/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 392.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 984852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).