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

C22H28FN3O3S2 — CID 122644619

IUPAC1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccsc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C22H28FN3O3S2/c1-16-3-6-22(19-7-12-30-15-19)31(28,29)26(16)14-18-4-5-20(13-21(18)23)25-10-8-24(9-11-25)17(2)27/h4-5,7,12-13,15-16,22H,3,6,8-11,14H2,1-2H3/t16-,22+/m0/s1
InChIKeySQVPZPSSPULWCF-KSFYIVLOSA-N
MW465.62 g/mol
LogP3.61
Rot. Bonds4

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

1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 122644619) has the molecular formula C22H28FN3O3S2 and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-3-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-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
PubChem CID122644619
Molecular FormulaC22H28FN3O3S2
Molecular Weight465.62 g/mol
Exact Mass465.16
IUPAC Name1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccsc4)S3(=O)=O)c(F)c2)CC1
InChIInChI=1S/C22H28FN3O3S2/c1-16-3-6-22(19-7-12-30-15-19)31(28,29)26(16)14-18-4-5-20(13-21(18)23)25-10-8-24(9-11-25)17(2)27/h4-5,7,12-13,15-16,22H,3,6,8-11,14H2,1-2H3/t16-,22+/m0/s1
InChIKeySQVPZPSSPULWCF-KSFYIVLOSA-N
XLogP3.61
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.61
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-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

Gne-3500
CID 122379290
(4-Phenylpiperazin-1-yl)(1-(thiophen-2-ylsulfonyl)piperidin-4-yl)methanone
CID 1190372
[4-(2,3-Dimethylphenyl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 15988657
Nadh-IN-1
CID 71519596
N~1~-(3-fluoro-4-methylphenyl)-N~2~-(thien-2-ylsulfonyl)glycinamide
CID 3238020
N~1~-(3-fluoro-4-methylphenyl)-N~2~-methyl-N~2~-(thien-2-ylsulfonyl)glycinamide
CID 3245041
N-[(4-Fluorophenyl)methyl]-2-[N-(4-methylphenyl)thiophene-2-sulfonamido]acetamide
CID 9550282
N-(2-Oxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-YL}ethyl)thiophene-2-sulfonamide
CID 16031689
1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-2-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 155541551
1-(2-Fluorophenyl)-4-[1-(thiophene-2-sulfonyl)piperidine-4-carbonyl]piperazine
CID 2440602
N-[4-(4-methylpiperazino)benzyl]-3-thiophenesulfonamide
CID 2738606
N-(4-ethylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 7398859

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-3-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-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone (CID 122644619) is 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-3-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-thiophen-3-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-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CN3[C@@H](C)CC[C@H](c4ccsc4)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-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is SQVPZPSSPULWCF-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H28FN3O3S2/c1-16-3-6-22(19-7-12-30-15-19)31(28,29)26(16)14-18-4-5-20(13-21(18)23)25-10-8-24(9-11-25)17(2)27/h4-5,7,12-13,15-16,22H,3,6,8-11,14H2,1-2H3/t16-,22+/m0/s1.
What are the key properties of 1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 465.62 g/mol, XLogP of 3.61, 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-thiophen-3-ylthiazinan-2-yl]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122644619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).