1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

C24H23FN4O2S2 — CID 1285689

IUPAC1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C24H23FN4O2S2/c25-15-5-6-18-17(11-15)22(28-31-18)14-7-9-29(10-8-14)20(30)12-32-23-21-16-3-1-2-4-19(16)33-24(21)27-13-26-23/h5-6,11,13-14H,1-4,7-10,12H2
InChIKeyLVWAHLBVODBGJG-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.35
Rot. Bonds4

About 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone

1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (PubChem CID 1285689) has the molecular formula C24H23FN4O2S2 and a molecular weight of 482.61 g/mol. Its IUPAC name is 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
PubChem CID1285689
Molecular FormulaC24H23FN4O2S2
Molecular Weight482.61 g/mol
Exact Mass482.12
IUPAC Name1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
SMILESO=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1
InChIInChI=1S/C24H23FN4O2S2/c25-15-5-6-18-17(11-15)22(28-31-18)14-7-9-29(10-8-14)20(30)12-32-23-21-16-3-1-2-4-19(16)33-24(21)27-13-26-23/h5-6,11,13-14H,1-4,7-10,12H2
InChIKeyLVWAHLBVODBGJG-UHFFFAOYSA-N
XLogP5.35
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The IUPAC name of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone (CID 1285689) is 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is O=C(CSc1ncnc2sc3c(c12)CCCC3)N1CCC(c2noc3ccc(F)cc23)CC1.
What is the InChIKey of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
The InChIKey is LVWAHLBVODBGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S2/c25-15-5-6-18-17(11-15)22(28-31-18)14-7-9-29(10-8-14)20(30)12-32-23-21-16-3-1-2-4-19(16)33-24(21)27-13-26-23/h5-6,11,13-14H,1-4,7-10,12H2.
What are the key properties of 1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone?
1-[4-(5-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone has a molecular weight of 482.61 g/mol, XLogP of 5.35, 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-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone is sourced from PubChem (CID 1285689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).