4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide

C19H25N3O3S2 — CID 98476585

IUPAC4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-12-4-2-3-5-15(12)21-18(23)13-6-8-14(9-7-13)20-19-22-16-10-27(24,25)11-17(16)26-19/h6-9,12,15-17H,2-5,10-11H2,1H3,(H,20,22)(H,21,23)/t12-,15+,16+,17+/m1/s1
InChIKeyXMEXNUNDUWYQDV-ZCPGHIKRSA-N
MW407.56 g/mol
LogP2.68
Rot. Bonds3

About 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide

4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide (PubChem CID 98476585) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide.

Molecular Properties

Compound Name4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide
PubChem CID98476585
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC Name4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1
InChIInChI=1S/C19H25N3O3S2/c1-12-4-2-3-5-15(12)21-18(23)13-6-8-14(9-7-13)20-19-22-16-10-27(24,25)11-17(16)26-19/h6-9,12,15-17H,2-5,10-11H2,1H3,(H,20,22)(H,21,23)/t12-,15+,16+,17+/m1/s1
InChIKeyXMEXNUNDUWYQDV-ZCPGHIKRSA-N
XLogP2.68
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 98464757
3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]benzamide
CID 124772361
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-pentylbenzamide
CID 4176379
1-N,4-N-bis[(1S,2R)-2-methylcyclohexyl]benzene-1,4-dicarboxamide
CID 124805645
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 6591937
4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 2137158
N-cyclopropyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylbenzamide
CID 46258588
N-[2-(3,4-diethoxyphenyl)ethyl]-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 4185070
N-(2-methylcyclopentyl)-4-(propylamino)benzamide
CID 63279400
(3aR,6aS)-N-(3,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-amine
CID 2053233
4-hydrazinyl-N-(2-methylcyclopentyl)benzamide
CID 63279138

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide?
The IUPAC name of 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide (CID 98476585) is 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide.
What is the SMILES notation for 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide?
The canonical SMILES for 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide is C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1.
What is the InChIKey of 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide?
The InChIKey is XMEXNUNDUWYQDV-ZCPGHIKRSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-12-4-2-3-5-15(12)21-18(23)13-6-8-14(9-7-13)20-19-22-16-10-27(24,25)11-17(16)26-19/h6-9,12,15-17H,2-5,10-11H2,1H3,(H,20,22)(H,21,23)/t12-,15+,16+,17+/m1/s1.
What are the key properties of 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide?
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide has a molecular weight of 407.56 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[(1S,2R)-2-methylcyclohexyl]benzamide is sourced from PubChem (CID 98476585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).