1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone

C23H29FN4O3S — CID 155549124

IUPAC1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccn4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H29FN4O3S/c1-17-6-9-23(22-5-3-4-10-25-22)32(30,31)28(17)16-19-7-8-20(15-21(19)24)27-13-11-26(12-14-27)18(2)29/h3-5,7-8,10,15,17,23H,6,9,11-14,16H2,1-2H3/t17-,23+/m0/s1
InChIKeyDAQCSXLQFJKHKR-GAJHUEQPSA-N
MW460.58 g/mol
LogP2.94
Rot. Bonds4

About 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone

1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 155549124) has the molecular formula C23H29FN4O3S and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID155549124
Molecular FormulaC23H29FN4O3S
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccn4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C23H29FN4O3S/c1-17-6-9-23(22-5-3-4-10-25-22)32(30,31)28(17)16-19-7-8-20(15-21(19)24)27-13-11-26(12-14-27)18(2)29/h3-5,7-8,10,15,17,23H,6,9,11-14,16H2,1-2H3/t17-,23+/m0/s1
InChIKeyDAQCSXLQFJKHKR-GAJHUEQPSA-N
XLogP2.94
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]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-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (CID 155549124) is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccccn4)S3(=O)=O)c(F)c2)CC1.
What is the InChIKey of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is DAQCSXLQFJKHKR-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H29FN4O3S/c1-17-6-9-23(22-5-3-4-10-25-22)32(30,31)28(17)16-19-7-8-20(15-21(19)24)27-13-11-26(12-14-27)18(2)29/h3-5,7-8,10,15,17,23H,6,9,11-14,16H2,1-2H3/t17-,23+/m0/s1.
What are the key properties of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 460.58 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-pyridin-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155549124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).