[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

C21H22N4O5S2 — CID 40627503

IUPAC[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
SMILESO=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H22N4O5S2/c26-19(24-7-9-25(10-8-24)20(27)17-2-1-11-30-17)14-3-5-15(6-4-14)22-21-23-16-12-32(28,29)13-18(16)31-21/h1-6,11,16,18H,7-10,12-13H2,(H,22,23)/t16-,18+/m0/s1
InChIKeyCGAYGZXPNIVFBY-FUHWJXTLSA-N
MW474.56 g/mol
LogP1.56
Rot. Bonds3

About [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

[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 (PubChem CID 40627503) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID40627503
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC Name[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
SMILESO=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H22N4O5S2/c26-19(24-7-9-25(10-8-24)20(27)17-2-1-11-30-17)14-3-5-15(6-4-14)22-21-23-16-12-32(28,29)13-18(16)31-21/h1-6,11,16,18H,7-10,12-13H2,(H,22,23)/t16-,18+/m0/s1
InChIKeyCGAYGZXPNIVFBY-FUHWJXTLSA-N
XLogP1.56
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Related Compounds

[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
[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]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 20874977
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-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylphenyl]-pyrrolidin-1-ylmethanone
CID 20875070
N-butyl-4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-methylbenzamide
CID 22588443
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-[[(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
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
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
2,5-dichloro-N-[4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]thiophene-3-sulfonamide
CID 2650133

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [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?
The InChIKey is CGAYGZXPNIVFBY-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c26-19(24-7-9-25(10-8-24)20(27)17-2-1-11-30-17)14-3-5-15(6-4-14)22-21-23-16-12-32(28,29)13-18(16)31-21/h1-6,11,16,18H,7-10,12-13H2,(H,22,23)/t16-,18+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 474.56 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 40627503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).