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

C20H27N3O3S2 — CID 124772361

IUPAC3-[[(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
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
InChIInChI=1S/C20H27N3O3S2/c1-12-5-3-8-16(13(12)2)22-19(24)14-6-4-7-15(9-14)21-20-23-17-10-28(25,26)11-18(17)27-20/h4,6-7,9,12-13,16-18H,3,5,8,10-11H2,1-2H3,(H,21,23)(H,22,24)/t12-,13+,16+,17-,18-/m1/s1
InChIKeyWLKLVTHUOPADJE-LTCQIXDTSA-N
MW421.59 g/mol
LogP2.92
Rot. Bonds3

About 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

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 (PubChem CID 124772361) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID124772361
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name3-[[(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
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
InChIInChI=1S/C20H27N3O3S2/c1-12-5-3-8-16(13(12)2)22-19(24)14-6-4-7-15(9-14)21-20-23-17-10-28(25,26)11-18(17)27-20/h4,6-7,9,12-13,16-18H,3,5,8,10-11H2,1-2H3,(H,21,23)(H,22,24)/t12-,13+,16+,17-,18-/m1/s1
InChIKeyWLKLVTHUOPADJE-LTCQIXDTSA-N
XLogP2.92
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 20874962
3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3,3-diethoxypropyl)benzamide
CID 41109761
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-phenoxyphenyl)benzamide
CID 46258572
3-acetamido-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]benzamide
CID 6598954
3-acetamido-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]benzamide
CID 11920330
3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(3-methylthiophen-2-yl)ethyl]benzamide
CID 92693730
3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]benzamide
CID 124772418
3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-(N-ethylanilino)propyl]benzamide
CID 124772417
N-cyclopropyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylbenzamide
CID 46258588
[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20874977
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1.
What is the InChIKey of 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?
The InChIKey is WLKLVTHUOPADJE-LTCQIXDTSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-12-5-3-8-16(13(12)2)22-19(24)14-6-4-7-15(9-14)21-20-23-17-10-28(25,26)11-18(17)27-20/h4,6-7,9,12-13,16-18H,3,5,8,10-11H2,1-2H3,(H,21,23)(H,22,24)/t12-,13+,16+,17-,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 421.59 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124772361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).