ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate

C19H24N4O5S2 — CID 6591890

IUPACethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1
InChIInChI=1S/C19H24N4O5S2/c1-2-28-19(25)23-9-7-22(8-10-23)17(24)13-3-5-14(6-4-13)20-18-21-15-11-30(26,27)12-16(15)29-18/h3-6,15-16H,2,7-12H2,1H3,(H,20,21)/t15-,16-/m0/s1
InChIKeyYGRPAVOOXYBWFD-HOTGVXAUSA-N
MW452.56 g/mol
LogP1.28
Rot. Bonds3

About ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 6591890) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID6591890
Molecular FormulaC19H24N4O5S2
Molecular Weight452.56 g/mol
Exact Mass452.12
IUPAC Nameethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1
InChIInChI=1S/C19H24N4O5S2/c1-2-28-19(25)23-9-7-22(8-10-23)17(24)13-3-5-14(6-4-13)20-18-21-15-11-30(26,27)12-16(15)29-18/h3-6,15-16H,2,7-12H2,1H3,(H,20,21)/t15-,16-/m0/s1
InChIKeyYGRPAVOOXYBWFD-HOTGVXAUSA-N
XLogP1.28
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperidine-4-carboxylate
CID 92693688
[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 4178598
[4-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 2141241
[3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone
CID 20875070
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
1-(azepan-1-yl)-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]ethanone
CID 18559439
[3-[[(3aR,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-methylphenyl]-[4-[(2S)-pentan-2-yl]piperazin-1-yl]methanone
CID 124770213
N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide
CID 22588443
[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
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
ethyl 4-[6-(4-ethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160325
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate (CID 6591890) is ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is YGRPAVOOXYBWFD-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c1-2-28-19(25)23-9-7-22(8-10-23)17(24)13-3-5-14(6-4-13)20-18-21-15-11-30(26,27)12-16(15)29-18/h3-6,15-16H,2,7-12H2,1H3,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 6591890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).