[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C22H23FN4O3S2 — CID 18559161

IUPAC[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O3S2/c23-16-4-6-18(7-5-16)26-8-10-27(11-9-26)21(28)15-2-1-3-17(12-15)24-22-25-19-13-32(29,30)14-20(19)31-22/h1-7,12,19-20H,8-11,13-14H2,(H,24,25)
InChIKeyMRKQHSIDFVGTBE-UHFFFAOYSA-N
MW474.58 g/mol
LogP2.47
Rot. Bonds3

About [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 18559161) has the molecular formula C22H23FN4O3S2 and a molecular weight of 474.58 g/mol. Its IUPAC name is [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID18559161
Molecular FormulaC22H23FN4O3S2
Molecular Weight474.58 g/mol
Exact Mass474.12
IUPAC Name[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O3S2/c23-16-4-6-18(7-5-16)26-8-10-27(11-9-26)21(28)15-2-1-3-17(12-15)24-22-25-19-13-32(29,30)14-20(19)31-22/h1-7,12,19-20H,8-11,13-14H2,(H,24,25)
InChIKeyMRKQHSIDFVGTBE-UHFFFAOYSA-N
XLogP2.47
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)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-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3923619
2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4288097
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4543216
2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(2-phenylethyl)acetamide
CID 20874995
{4-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22588447
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 3607666
[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 3612823
N-benzyl-4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-hydroxyethyl)benzamide
CID 4176381
(4-Benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 4176489
4-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 4176498
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 5163063
3-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-methylcyclohexyl)benzamide
CID 6620108

Frequently Asked Questions

What is the IUPAC name of [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 18559161) is [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is MRKQHSIDFVGTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S2/c23-16-4-6-18(7-5-16)26-8-10-27(11-9-26)21(28)15-2-1-3-17(12-15)24-22-25-19-13-32(29,30)14-20(19)31-22/h1-7,12,19-20H,8-11,13-14H2,(H,24,25).
What are the key properties of [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 474.58 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18559161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).