[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone

C25H25FN2O3S — CID 14580035

IUPAC[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIInChI=1S/C25H25FN2O3S/c26-21-10-8-19(9-11-21)25(29)20-12-16-27(17-13-20)14-3-15-28-22-6-1-4-18-5-2-7-23(24(18)22)32(28,30)31/h1-2,4-11,20H,3,12-17H2
InChIKeyYGCLJBSIKQLHLJ-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.47
Rot. Bonds6

About [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone

[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone (PubChem CID 14580035) has the molecular formula C25H25FN2O3S and a molecular weight of 452.55 g/mol. Its IUPAC name is [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
PubChem CID14580035
Molecular FormulaC25H25FN2O3S
Molecular Weight452.55 g/mol
Exact Mass452.16
IUPAC Name[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1CCN(CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1
InChIInChI=1S/C25H25FN2O3S/c26-21-10-8-19(9-11-21)25(29)20-12-16-27(17-13-20)14-3-15-28-22-6-1-4-18-5-2-7-23(24(18)22)32(28,30)31/h1-2,4-11,20H,3,12-17H2
InChIKeyYGCLJBSIKQLHLJ-UHFFFAOYSA-N
XLogP4.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone (CID 14580035) is [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1CCN(CCCN2c3cccc4cccc(c34)S2(=O)=O)CC1.
What is the InChIKey of [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
The InChIKey is YGCLJBSIKQLHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3S/c26-21-10-8-19(9-11-21)25(29)20-12-16-27(17-13-20)14-3-15-28-22-6-1-4-18-5-2-7-23(24(18)22)32(28,30)31/h1-2,4-11,20H,3,12-17H2.
What are the key properties of [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone?
[1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone has a molecular weight of 452.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 14580035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).