cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone

C26H32FN3O3S — CID 72950313

IUPACcyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1F
InChIInChI=1S/C26H32FN3O3S/c1-19-7-12-25(20-5-3-2-4-6-20)34(32,33)30(19)18-22-10-11-23(17-24(22)27)28-13-15-29(16-14-28)26(31)21-8-9-21/h2-6,10-11,17,19,21,25H,7-9,12-16,18H2,1H3/t19-,25?/m0/s1
InChIKeyHLWWJBLXIZMFLG-UBDBMELISA-N
MW485.63 g/mol
LogP3.94
Rot. Bonds5

About cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone

cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone (PubChem CID 72950313) has the molecular formula C26H32FN3O3S and a molecular weight of 485.63 g/mol. Its IUPAC name is cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone
PubChem CID72950313
Molecular FormulaC26H32FN3O3S
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Namecyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1F
InChIInChI=1S/C26H32FN3O3S/c1-19-7-12-25(20-5-3-2-4-6-20)34(32,33)30(19)18-22-10-11-23(17-24(22)27)28-13-15-29(16-14-28)26(31)21-8-9-21/h2-6,10-11,17,19,21,25H,7-9,12-16,18H2,1H3/t19-,25?/m0/s1
InChIKeyHLWWJBLXIZMFLG-UBDBMELISA-N
XLogP3.94
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(4-Acetylpiperazin-1-Yl)-2-Fluorobenzyl]-N-Cyclobutylbenzenesulfonamide
CID 86346644
N-[4-(4-Acetylpiperazin-1-Yl)benzyl]-N-(2-Methylpropyl)-1-Phenylmethanesulfonamide
CID 86346645
Gne-3500
CID 122379290
N-[2-(4-benzyl-1-piperazinyl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 989253
N-[2-(4-Benzyl-piperazin-1-yl)-2-oxo-ethyl]-N-(4-isopropyl-phenyl)-methanesulfonamide
CID 1135728
[4-(2-Fluorophenyl)piperazin-1-yl]{1-[(4-methylphenyl)sulfonyl]piperidin-2-yl}methanone
CID 9551439
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-4-tert-butyl-N-cyclobutylbenzenesulfonamide
CID 71612299
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(2-fluorophenyl)methanesulfonamide
CID 71612420
N-[4-(4-Acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutyl-C-phenyl-methanesulfonamide
CID 71612421
ROR|At inverse agonist 30
CID 86690644
N-(4-(4-acetylpiperazin-1-yl)benzyl)-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 86690646
N-(4-(4-acetylpiperazin-1-yl)benzyl)-N-tert-butyl-1-phenylmethanesulfonamide
CID 86690653

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone (CID 72950313) is cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCN(C(=O)C3CC3)CC2)cc1F.
What is the InChIKey of cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone?
The InChIKey is HLWWJBLXIZMFLG-UBDBMELISA-N. The full InChI is InChI=1S/C26H32FN3O3S/c1-19-7-12-25(20-5-3-2-4-6-20)34(32,33)30(19)18-22-10-11-23(17-24(22)27)28-13-15-29(16-14-28)26(31)21-8-9-21/h2-6,10-11,17,19,21,25H,7-9,12-16,18H2,1H3/t19-,25?/m0/s1.
What are the key properties of cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone has a molecular weight of 485.63 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 72950313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).