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

C24H36N4O3S2 — CID 129426961

IUPAC4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide
SMILESCC(C)N(CCCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)C1CCCCC1
InChIInChI=1S/C24H36N4O3S2/c1-17(2)28(20-7-4-3-5-8-20)14-6-13-25-23(29)18-9-11-19(12-10-18)26-24-27-21-15-33(30,31)16-22(21)32-24/h9-12,17,20-22H,3-8,13-16H2,1-2H3,(H,25,29)(H,26,27)/t21-,22-/m1/s1
InChIKeyNDOBEIZYIGFNAP-FGZHOGPDSA-N
MW492.71 g/mol
LogP3.53
Rot. Bonds8

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

4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide (PubChem CID 129426961) has the molecular formula C24H36N4O3S2 and a molecular weight of 492.71 g/mol. Its IUPAC name is 4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide
PubChem CID129426961
Molecular FormulaC24H36N4O3S2
Molecular Weight492.71 g/mol
Exact Mass492.22
IUPAC Name4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide
SMILESCC(C)N(CCCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)C1CCCCC1
InChIInChI=1S/C24H36N4O3S2/c1-17(2)28(20-7-4-3-5-8-20)14-6-13-25-23(29)18-9-11-19(12-10-18)26-24-27-21-15-33(30,31)16-22(21)32-24/h9-12,17,20-22H,3-8,13-16H2,1-2H3,(H,25,29)(H,26,27)/t21-,22-/m1/s1
InChIKeyNDOBEIZYIGFNAP-FGZHOGPDSA-N
XLogP3.53
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.71
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-pentylbenzamide
CID 4176379
4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 92693679
N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide
CID 22588443
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
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
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
N-cyclooctyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
CID 20875023
N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 20874937
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295
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-[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
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

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide?
The IUPAC name of 4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide (CID 129426961) is 4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide.
What is the SMILES notation for 4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide?
The canonical SMILES for 4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide is CC(C)N(CCCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)C1CCCCC1.
What is the InChIKey of 4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide?
The InChIKey is NDOBEIZYIGFNAP-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H36N4O3S2/c1-17(2)28(20-7-4-3-5-8-20)14-6-13-25-23(29)18-9-11-19(12-10-18)26-24-27-21-15-33(30,31)16-22(21)32-24/h9-12,17,20-22H,3-8,13-16H2,1-2H3,(H,25,29)(H,26,27)/t21-,22-/m1/s1.
What are the key properties of 4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide?
4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide has a molecular weight of 492.71 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[3-[cyclohexyl(propan-2-yl)amino]propyl]benzamide is sourced from PubChem (CID 129426961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).