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

C16H21N3O3S2 — CID 20874937

IUPACN-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1
InChIInChI=1S/C16H21N3O3S2/c1-2-3-7-17-15(20)11-5-4-6-12(8-11)18-16-19-13-9-24(21,22)10-14(13)23-16/h4-6,8,13-14H,2-3,7,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyRDRPTKNPSFVGLH-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.90
Rot. Bonds5

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

N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide (PubChem CID 20874937) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
PubChem CID20874937
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC NameN-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1
InChIInChI=1S/C16H21N3O3S2/c1-2-3-7-17-15(20)11-5-4-6-12(8-11)18-16-19-13-9-24(21,22)10-14(13)23-16/h4-6,8,13-14H,2-3,7,9-10H2,1H3,(H,17,20)(H,18,19)
InChIKeyRDRPTKNPSFVGLH-UHFFFAOYSA-N
XLogP1.90
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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-(N-ethylanilino)propyl]benzamide
CID 124772417
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-pentylbenzamide
CID 4176379
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
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
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methyl-N-(2-methylpropyl)benzamide
CID 22588504
N-cyclopropyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylbenzamide
CID 46258588
N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780131
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methyl-N-(4-phenylbutan-2-yl)benzamide
CID 20875061
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-butyl-3-(heptanoylamino)benzamide
CID 54789148

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
The IUPAC name of N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide (CID 20874937) is N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide.
What is the SMILES notation for N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
The canonical SMILES for N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide is CCCCNC(=O)c1cccc(NC2=NC3CS(=O)(=O)CC3S2)c1.
What is the InChIKey of N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
The InChIKey is RDRPTKNPSFVGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c1-2-3-7-17-15(20)11-5-4-6-12(8-11)18-16-19-13-9-24(21,22)10-14(13)23-16/h4-6,8,13-14H,2-3,7,9-10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide?
N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide has a molecular weight of 367.50 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 20874937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).