2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

C21H27N3O3S2 — CID 92666945

IUPAC2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCC1=CCCCC1
InChIInChI=1S/C21H27N3O3S2/c25-20(22-11-10-15-4-2-1-3-5-15)12-16-6-8-17(9-7-16)23-21-24-18-13-29(26,27)14-19(18)28-21/h4,6-9,18-19H,1-3,5,10-14H2,(H,22,25)(H,23,24)/t18-,19-/m1/s1
InChIKeyYQXSIRPYLMZEEI-RTBURBONSA-N
MW433.60 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide

2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (PubChem CID 92666945) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
PubChem CID92666945
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
SMILESO=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCC1=CCCCC1
InChIInChI=1S/C21H27N3O3S2/c25-20(22-11-10-15-4-2-1-3-5-15)12-16-6-8-17(9-7-16)23-21-24-18-13-29(26,27)14-19(18)28-21/h4,6-9,18-19H,1-3,5,10-14H2,(H,22,25)(H,23,24)/t18-,19-/m1/s1
InChIKeyYQXSIRPYLMZEEI-RTBURBONSA-N
XLogP2.92
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide 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-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 6591937
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
2-[4-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-[furan-2-ylmethyl(propan-2-yl)amino]ethyl]acetamide
CID 98476606
N-butyl-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-methylacetamide
CID 20875034
N-(2,5-dimethoxyphenyl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
CID 20874987
2-(4-anilinophenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 18225951
2-(4-chlorophenyl)-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]acetamide
CID 112991074
N-[2-(cyclohexen-1-yl)ethyl]-2-naphthalen-2-ylacetamide
CID 27666304
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
N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 20874937
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109251111
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
CID 39625765

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The IUPAC name of 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide (CID 92666945) is 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NCCC1=CCCCC1.
What is the InChIKey of 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
The InChIKey is YQXSIRPYLMZEEI-RTBURBONSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c25-20(22-11-10-15-4-2-1-3-5-15)12-16-6-8-17(9-7-16)23-21-24-18-13-29(26,27)14-19(18)28-21/h4,6-9,18-19H,1-3,5,10-14H2,(H,22,25)(H,23,24)/t18-,19-/m1/s1.
What are the key properties of 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide?
2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide has a molecular weight of 433.60 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide is sourced from PubChem (CID 92666945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).