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

C23H26N4O3S2 — CID 4176489

IUPAC(4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
SMILESO=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O3S2/c28-22(27-12-10-26(11-13-27)14-17-4-2-1-3-5-17)18-6-8-19(9-7-18)24-23-25-20-15-32(29,30)16-21(20)31-23/h1-9,20-21H,10-16H2,(H,24,25)
InChIKeyJDVKARMBPHDGTN-UHFFFAOYSA-N
MW470.62 g/mol
LogP2.32
Rot. Bonds4

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

(4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone (PubChem CID 4176489) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
PubChem CID4176489
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
SMILESO=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O3S2/c28-22(27-12-10-26(11-13-27)14-17-4-2-1-3-5-17)18-6-8-19(9-7-18)24-23-25-20-15-32(29,30)16-21(20)31-23/h1-9,20-21H,10-16H2,(H,24,25)
InChIKeyJDVKARMBPHDGTN-UHFFFAOYSA-N
XLogP2.32
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone with MolForge

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Related Compounds

N-{4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]phenyl}benzamide
CID 2810635
N-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]-2-(4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl)acetamide
CID 4844788
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
2-{4-[(5,5-dioxo-4,5,6,6a-tetrahydro-3aH-5lambda~6~-thieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}-N~1~-(4-methylphenethyl)acetamide
CID 20875024
[4-[(5,5-Dioxo-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-(dimethylamino)-N-{4-[(1,1-dioxo-1lambda~6~,4-thiazinan-4-yl)methyl]phenyl}benzamide
CID 2812631
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-[(5,5-dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-ethylphenyl)benzamide
CID 4176498
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4838569
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4853063

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
The IUPAC name of (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) is (4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone is O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
The InChIKey is JDVKARMBPHDGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c28-22(27-12-10-26(11-13-27)14-17-4-2-1-3-5-17)18-6-8-19(9-7-18)24-23-25-20-15-32(29,30)16-21(20)31-23/h1-9,20-21H,10-16H2,(H,24,25).
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone?
(4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone has a molecular weight of 470.62 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone is sourced from PubChem (CID 4176489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).