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

C17H23N3O3S2 — CID 22588443

IUPACN-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C17H23N3O3S2/c1-3-4-9-20(2)16(21)12-5-7-13(8-6-12)18-17-19-14-10-25(22,23)11-15(14)24-17/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyNWVJCPHQMIJBLZ-UHFFFAOYSA-N
MW381.52 g/mol
LogP2.24
Rot. Bonds5

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

N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide (PubChem CID 22588443) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide.

Molecular Properties

Compound NameN-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide
PubChem CID22588443
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC NameN-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide
SMILESCCCCN(C)C(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1
InChIInChI=1S/C17H23N3O3S2/c1-3-4-9-20(2)16(21)12-5-7-13(8-6-12)18-17-19-14-10-25(22,23)11-15(14)24-17/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyNWVJCPHQMIJBLZ-UHFFFAOYSA-N
XLogP2.24
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-butyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]benzamide
CID 20874937
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-[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
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
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
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-[3-(N-ethylanilino)propyl]-4-methylbenzamide
CID 20875063
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
2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 20874986
2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 98464757

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide?
The IUPAC name of N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide (CID 22588443) is N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide.
What is the SMILES notation for N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide?
The canonical SMILES for N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide is CCCCN(C)C(=O)c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1.
What is the InChIKey of N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide?
The InChIKey is NWVJCPHQMIJBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-3-4-9-20(2)16(21)12-5-7-13(8-6-12)18-17-19-14-10-25(22,23)11-15(14)24-17/h5-8,14-15H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide?
N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide has a molecular weight of 381.52 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide is sourced from PubChem (CID 22588443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).