2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C21H24N6O3S2 — CID 95394838

IUPAC2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H24N6O3S2/c28-19(26-8-10-27(11-9-26)20-22-6-1-7-23-20)12-15-2-4-16(5-3-15)24-21-25-17-13-32(29,30)14-18(17)31-21/h1-7,17-18H,8-14H2,(H,24,25)/t17-,18-/m0/s1
InChIKeyAYCSCEZICRTNBJ-ROUUACIJSA-N
MW472.60 g/mol
LogP1.05
Rot. Bonds4

About 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 95394838) has the molecular formula C21H24N6O3S2 and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID95394838
Molecular FormulaC21H24N6O3S2
Molecular Weight472.60 g/mol
Exact Mass472.14
IUPAC Name2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H24N6O3S2/c28-19(26-8-10-27(11-9-26)20-22-6-1-7-23-20)12-15-2-4-16(5-3-15)24-21-25-17-13-32(29,30)14-18(17)31-21/h1-7,17-18H,8-14H2,(H,24,25)/t17-,18-/m0/s1
InChIKeyAYCSCEZICRTNBJ-ROUUACIJSA-N
XLogP1.05
TPSA107.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

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-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(azepan-1-yl)ethanone
CID 6591931
[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
2-(4-tert-butylphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 110766851
[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
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 5163593
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]naphthalene-2-carboxamide
CID 55647098
methyl 5-[[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]carbamoyl]thiophene-2-carboxylate
CID 55647068
4-(5-chlorothiophen-2-yl)-4-oxo-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]butanamide
CID 55933437
4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-pentylbenzamide
CID 4176379
3-(4-methoxyphenyl)-N-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phenyl]propanamide
CID 55647017

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 95394838) is 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is AYCSCEZICRTNBJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N6O3S2/c28-19(26-8-10-27(11-9-26)20-22-6-1-7-23-20)12-15-2-4-16(5-3-15)24-21-25-17-13-32(29,30)14-18(17)31-21/h1-7,17-18H,8-14H2,(H,24,25)/t17-,18-/m0/s1.
What are the key properties of 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 472.60 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3aS,6aR)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]phenyl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 95394838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).