1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one

C15H18N4O4S2 — CID 70707101

IUPAC1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cn3ccsc3n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H18N4O4S2/c1-2-13(20)18-3-4-19(12-9-25(22,23)8-11(12)18)14(21)10-7-17-5-6-24-15(17)16-10/h5-7,11-12H,2-4,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyVQMPELHNOPOSCT-NEPJUHHUSA-N
MW382.47 g/mol
LogP0.26
Rot. Bonds2

About 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one

1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (PubChem CID 70707101) has the molecular formula C15H18N4O4S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
PubChem CID70707101
Molecular FormulaC15H18N4O4S2
Molecular Weight382.47 g/mol
Exact Mass382.08
IUPAC Name1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)c2cn3ccsc3n2)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C15H18N4O4S2/c1-2-13(20)18-3-4-19(12-9-25(22,23)8-11(12)18)14(21)10-7-17-5-6-24-15(17)16-10/h5-7,11-12H,2-4,8-9H2,1H3/t11-,12+/m1/s1
InChIKeyVQMPELHNOPOSCT-NEPJUHHUSA-N
XLogP0.26
TPSA92.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[(4aR,7aS)-4-(3-chlorothiophene-2-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70714627
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;hydrochloride
CID 154895099
1-[(4aR,7aS)-4-(3-acetyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one
CID 70773521
[(4aR,7aS)-6,6-dioxo-1-propyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(7-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 70726831
5-[(4aR,7aS)-6,6-dioxo-1-propanoyl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-2-methyl-1H-pyridin-4-one
CID 70780776
6-[(4aS,7aR)-1-ethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 133133420
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
CID 71085990
imidazo[2,1-b][1,3]thiazol-6-yl-[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 70754166
imidazo[2,1-b][1,3]thiazol-6-yl-(4-phenylpiperazin-1-yl)methanone
CID 110853246
1-[(2S)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 95311567
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129370420
1-[(4aS,7aR)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]propan-1-one
CID 70759837

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one (CID 70707101) is 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)c2cn3ccsc3n2)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
The InChIKey is VQMPELHNOPOSCT-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18N4O4S2/c1-2-13(20)18-3-4-19(12-9-25(22,23)8-11(12)18)14(21)10-7-17-5-6-24-15(17)16-10/h5-7,11-12H,2-4,8-9H2,1H3/t11-,12+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one?
1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one has a molecular weight of 382.47 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-1-one is sourced from PubChem (CID 70707101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).