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

C20H21N3O3S2 — CID 22588432

IUPAC4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-13-2-4-14(5-3-13)10-21-19(24)15-6-8-16(9-7-15)22-20-23-17-11-28(25,26)12-18(17)27-20/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyAIYXOMKORCUHDF-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.61
Rot. Bonds4

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

4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 22588432) 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-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID22588432
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-[(4-methylphenyl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-13-2-4-14(5-3-13)10-21-19(24)15-6-8-16(9-7-15)22-20-23-17-11-28(25,26)12-18(17)27-20/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyAIYXOMKORCUHDF-UHFFFAOYSA-N
XLogP2.61
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]benzamide (CID 22588432) is 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]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-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)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-[(4-methylphenyl)methyl]benzamide?
The InChIKey is AIYXOMKORCUHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-13-2-4-14(5-3-13)10-21-19(24)15-6-8-16(9-7-15)22-20-23-17-11-28(25,26)12-18(17)27-20/h2-9,17-18H,10-12H2,1H3,(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-[(4-methylphenyl)methyl]benzamide?
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 415.54 g/mol, XLogP of 2.61, 4 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-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 22588432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).