[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

C22H32N4O3S2 — CID 124770213

IUPAC[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
SMILESCCC[C@H](C)N1CCN(C(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1
InChIInChI=1S/C22H32N4O3S2/c1-4-5-16(3)25-8-10-26(11-9-25)21(27)17-7-6-15(2)18(12-17)23-22-24-19-13-31(28,29)14-20(19)30-22/h6-7,12,16,19-20H,4-5,8-11,13-14H2,1-3H3,(H,23,24)/t16-,19+,20+/m0/s1
InChIKeyKNZLJLNOCQFVSX-PWIZWCRZSA-N
MW464.66 g/mol
LogP2.62
Rot. Bonds5

About [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

[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 (PubChem CID 124770213) has the molecular formula C22H32N4O3S2 and a molecular weight of 464.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID124770213
Molecular FormulaC22H32N4O3S2
Molecular Weight464.66 g/mol
Exact Mass464.19
IUPAC Name[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
SMILESCCC[C@H](C)N1CCN(C(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1
InChIInChI=1S/C22H32N4O3S2/c1-4-5-16(3)25-8-10-26(11-9-25)21(27)17-7-6-15(2)18(12-17)23-22-24-19-13-31(28,29)14-20(19)30-22/h6-7,12,16,19-20H,4-5,8-11,13-14H2,1-3H3,(H,23,24)/t16-,19+,20+/m0/s1
InChIKeyKNZLJLNOCQFVSX-PWIZWCRZSA-N
XLogP2.62
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[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
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
[4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 4180498
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-cyclopropyl-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-4-methylbenzamide
CID 46258588
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
3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(3-methoxypropyl)-4-methylbenzamide
CID 46258585
3-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-N-[2-(4-ethoxyphenyl)ethyl]-4-methylbenzamide
CID 41111211
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
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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC[C@H](C)N1CCN(C(=O)c2ccc(C)c(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1.
What is the InChIKey of [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?
The InChIKey is KNZLJLNOCQFVSX-PWIZWCRZSA-N. The full InChI is InChI=1S/C22H32N4O3S2/c1-4-5-16(3)25-8-10-26(11-9-25)21(27)17-7-6-15(2)18(12-17)23-22-24-19-13-31(28,29)14-20(19)30-22/h6-7,12,16,19-20H,4-5,8-11,13-14H2,1-3H3,(H,23,24)/t16-,19+,20+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 464.66 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 124770213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).