4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide

C20H21N3O3S2 — CID 3607666

IUPAC4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C20H21N3O3S2/c24-19(21-11-10-14-4-2-1-3-5-14)15-6-8-16(9-7-15)22-20-23-17-12-28(25,26)13-18(17)27-20/h1-9,17-18H,10-13H2,(H,21,24)(H,22,23)
InChIKeyFGHNHSGGELYZHE-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.34
Rot. Bonds5

About 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide

4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide (PubChem CID 3607666) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
PubChem CID3607666
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C20H21N3O3S2/c24-19(21-11-10-14-4-2-1-3-5-14)15-6-8-16(9-7-15)22-20-23-17-12-28(25,26)13-18(17)27-20/h1-9,17-18H,10-13H2,(H,21,24)(H,22,23)
InChIKeyFGHNHSGGELYZHE-UHFFFAOYSA-N
XLogP2.34
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide with MolForge

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Related Compounds

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
N-[(2-chlorophenyl)methyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
CID 20874999
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
N-(2-cyclohexylsulfanylethyl)-4-(methanesulfonamido)benzamide
CID 2228090
N-[2-(tert-butylthio)ethyl]-4-[methyl(phenylsulfonyl)amino]benzamide
CID 2290586
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 2532351
N-(4-Acetyl-phenyl)-2-(3-methyl-2-methylimino-4-oxo-thiazolidin-5-yl)-acetamide
CID 2938655
4-[allyl(methylsulfonyl)amino]-N-[2-(phenylthio)ethyl]benzamide
CID 2969613
N-[2-(benzylthio)ethyl]-4-[(methylsulfonyl)amino]benzamide
CID 2976705
[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

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide (CID 3607666) is 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1.
What is the InChIKey of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide?
The InChIKey is FGHNHSGGELYZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c24-19(21-11-10-14-4-2-1-3-5-14)15-6-8-16(9-7-15)22-20-23-17-12-28(25,26)13-18(17)27-20/h1-9,17-18H,10-13H2,(H,21,24)(H,22,23).
What are the key properties of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide?
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide has a molecular weight of 415.54 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 3607666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).