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

C22H25N3O4S2 — CID 2137158

IUPAC4-[[(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
SMILESCCOc1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-29-18-9-3-15(4-10-18)11-12-23-21(26)16-5-7-17(8-6-16)24-22-25-19-13-31(27,28)14-20(19)30-22/h3-10,19-20H,2,11-14H2,1H3,(H,23,26)(H,24,25)/t19-,20-/m1/s1
InChIKeyWLYNVVFQCBGQRV-WOJBJXKFSA-N
MW459.59 g/mol
LogP2.74
Rot. Bonds7

About 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

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 (PubChem CID 2137158) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 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-[2-(4-ethoxyphenyl)ethyl]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-[2-(4-ethoxyphenyl)ethyl]benzamide
PubChem CID2137158
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name4-[[(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
SMILESCCOc1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1
InChIInChI=1S/C22H25N3O4S2/c1-2-29-18-9-3-15(4-10-18)11-12-23-21(26)16-5-7-17(8-6-16)24-22-25-19-13-31(27,28)14-20(19)30-22/h3-10,19-20H,2,11-14H2,1H3,(H,23,26)(H,24,25)/t19-,20-/m1/s1
InChIKeyWLYNVVFQCBGQRV-WOJBJXKFSA-N
XLogP2.74
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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
3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]-4-methylbenzamide
CID 41111211
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-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
CID 6621295
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
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
4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
CID 53337891
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
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
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-[2-(4-ethoxyphenyl)ethyl]benzamide
CID 110788107

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-[2-(4-ethoxyphenyl)ethyl]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-[2-(4-ethoxyphenyl)ethyl]benzamide (CID 2137158) is 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.
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-[2-(4-ethoxyphenyl)ethyl]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-[2-(4-ethoxyphenyl)ethyl]benzamide is CCOc1ccc(CCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)cc1.
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-[2-(4-ethoxyphenyl)ethyl]benzamide?
The InChIKey is WLYNVVFQCBGQRV-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-2-29-18-9-3-15(4-10-18)11-12-23-21(26)16-5-7-17(8-6-16)24-22-25-19-13-31(27,28)14-20(19)30-22/h3-10,19-20H,2,11-14H2,1H3,(H,23,26)(H,24,25)/t19-,20-/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-[2-(4-ethoxyphenyl)ethyl]benzamide?
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 has a molecular weight of 459.59 g/mol, XLogP of 2.74, 7 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-[2-(4-ethoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 2137158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).