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

C22H24ClN3O3S2 — CID 20875083

IUPAC4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N(Cc2ccccc2Cl)C2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C22H24ClN3O3S2/c1-14(2)24-21(27)15-7-9-17(10-8-15)26(11-16-5-3-4-6-18(16)23)22-25-19-12-31(28,29)13-20(19)30-22/h3-10,14,19-20H,11-13H2,1-2H3,(H,24,27)
InChIKeyNLJGYSSCHGPMGP-UHFFFAOYSA-N
MW478.04 g/mol
LogP3.75
Rot. Bonds5

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

4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide (PubChem CID 20875083) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide
PubChem CID20875083
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N(Cc2ccccc2Cl)C2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C22H24ClN3O3S2/c1-14(2)24-21(27)15-7-9-17(10-8-15)26(11-16-5-3-4-6-18(16)23)22-25-19-12-31(28,29)13-20(19)30-22/h3-10,14,19-20H,11-13H2,1-2H3,(H,24,27)
InChIKeyNLJGYSSCHGPMGP-UHFFFAOYSA-N
XLogP3.75
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

(3aR,6aR)-N-[(2-chlorophenyl)methyl]-N-(4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 92901727
(3aR,6aS)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2141010
(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(4-ethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 6592100
(3aR,6aR)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2138493
ethyl 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]-butylamino]benzoate
CID 92716817
2-(4-chloro-N-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)anilino)-N-(3-methylphenyl)acetamide
CID 23603687
(3aR,6aR)-N-[(2-chloro-6-fluorophenyl)methyl]-N-(2-fluorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2144834
N-benzyl-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 23603802
3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 129428703
(3aR,6aR)-N-(3,5-dimethylphenyl)-N-[(2,5-dimethylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 92716723
(3aS,6aR)-N-[(4-chlorophenyl)methyl]-N-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 92701775
N-[1-(1-adamantyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 46369246

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide (CID 20875083) is 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N(Cc2ccccc2Cl)C2=NC3CS(=O)(=O)CC3S2)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide?
The InChIKey is NLJGYSSCHGPMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-14(2)24-21(27)15-7-9-17(10-8-15)26(11-16-5-3-4-6-18(16)23)22-25-19-12-31(28,29)13-20(19)30-22/h3-10,14,19-20H,11-13H2,1-2H3,(H,24,27).
What are the key properties of 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide?
4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide has a molecular weight of 478.04 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 20875083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).