1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone

C24H22FN3O2S — CID 2241612

IUPAC1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)nc2ccccc12
InChIInChI=1S/C24H22FN3O2S/c1-15-12-22(26-20-5-3-2-4-18(15)20)31-14-23(29)28-10-8-16(9-11-28)24-19-13-17(25)6-7-21(19)30-27-24/h2-7,12-13,16H,8-11,14H2,1H3
InChIKeyUDDGKMQBOSBVQC-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.32
Rot. Bonds4

About 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone

1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone (PubChem CID 2241612) has the molecular formula C24H22FN3O2S and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
PubChem CID2241612
Molecular FormulaC24H22FN3O2S
Molecular Weight435.52 g/mol
Exact Mass435.14
IUPAC Name1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone
SMILESCc1cc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)nc2ccccc12
InChIInChI=1S/C24H22FN3O2S/c1-15-12-22(26-20-5-3-2-4-18(15)20)31-14-23(29)28-10-8-16(9-11-28)24-19-13-17(25)6-7-21(19)30-27-24/h2-7,12-13,16H,8-11,14H2,1H3
InChIKeyUDDGKMQBOSBVQC-UHFFFAOYSA-N
XLogP5.32
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(4-methylquinolin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone (CID 2241612) is 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone is Cc1cc(SCC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)nc2ccccc12.
What is the InChIKey of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
The InChIKey is UDDGKMQBOSBVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2S/c1-15-12-22(26-20-5-3-2-4-18(15)20)31-14-23(29)28-10-8-16(9-11-28)24-19-13-17(25)6-7-21(19)30-27-24/h2-7,12-13,16H,8-11,14H2,1H3.
What are the key properties of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone?
1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(4-methylquinolin-2-yl)sulfanylethanone has a molecular weight of 435.52 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-methylquinolin-2-yl)sulfanylethanone is sourced from PubChem (CID 2241612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).