4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide

C18H17N3O3S2 — CID 6621295

IUPAC4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C18H17N3O3S2/c22-17(19-13-4-2-1-3-5-13)12-6-8-14(9-7-12)20-18-21-15-10-26(23,24)11-16(15)25-18/h1-9,15-16H,10-11H2,(H,19,22)(H,20,21)
InChIKeyZHGRFZYGIFPYPE-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.62
Rot. Bonds3

About 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide

4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide (PubChem CID 6621295) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
PubChem CID6621295
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C18H17N3O3S2/c22-17(19-13-4-2-1-3-5-13)12-6-8-14(9-7-12)20-18-21-15-10-26(23,24)11-16(15)25-18/h1-9,15-16H,10-11H2,(H,19,22)(H,20,21)
InChIKeyZHGRFZYGIFPYPE-UHFFFAOYSA-N
XLogP2.62
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(4-phenoxyphenyl)benzamide
CID 46258572
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
2-N,3-N-bis(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)quinoxaline-2,3-diamine
CID 3995083
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
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
[4-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 40627503
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-[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-[[(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-(3,3-diethoxypropyl)benzamide
CID 41109761
[4-(3-chlorophenyl)piperazin-1-yl]-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]methanone
CID 22588440

Frequently Asked Questions

What is the IUPAC name of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide?
The IUPAC name of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide (CID 6621295) is 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide.
What is the SMILES notation for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide?
The canonical SMILES for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide is O=C(Nc1ccccc1)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1.
What is the InChIKey of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide?
The InChIKey is ZHGRFZYGIFPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c22-17(19-13-4-2-1-3-5-13)12-6-8-14(9-7-12)20-18-21-15-10-26(23,24)11-16(15)25-18/h1-9,15-16H,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide?
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide has a molecular weight of 387.49 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-phenylbenzamide is sourced from PubChem (CID 6621295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).