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

C21H23N3O3S2 — CID 24789579

IUPAC3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1
InChIInChI=1S/C21H23N3O3S2/c1-13(2)14-6-8-16(9-7-14)22-20(25)15-4-3-5-17(10-15)23-21-24-18-11-29(26,27)12-19(18)28-21/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyTYICYJSLHMKECE-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.74
Rot. Bonds4

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

3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 24789579) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide
PubChem CID24789579
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide
SMILESCC(C)c1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1
InChIInChI=1S/C21H23N3O3S2/c1-13(2)14-6-8-16(9-7-14)22-20(25)15-4-3-5-17(10-15)23-21-24-18-11-29(26,27)12-19(18)28-21/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyTYICYJSLHMKECE-UHFFFAOYSA-N
XLogP3.74
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)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
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-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 3607666
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
N-(1,1-dioxothiolan-3-yl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4853063
N-[(2E)-3-(3-acetylphenyl)-5,5-dioxidotetrahydrothieno[3,4-d][1,3]thiazol-2(3H)-ylidene]cyclohexanecarboxamide
CID 4909206
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
{3-[(5,5-Dioxido-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl}[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 18559161

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]-N-(4-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide (CID 24789579) is 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(NC(=O)c2cccc(NC3=NC4CS(=O)(=O)CC4S3)c2)cc1.
What is the InChIKey of 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide?
The InChIKey is TYICYJSLHMKECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-13(2)14-6-8-16(9-7-14)22-20(25)15-4-3-5-17(10-15)23-21-24-18-11-29(26,27)12-19(18)28-21/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide?
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 429.57 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 24789579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).