1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride

C14H20ClF3N4O3S — CID 154896036

IUPAC1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)N1CCN(Cc2ncc[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H19F3N4O3S.ClH/c15-14(16,17)2-1-13(22)21-6-5-20(7-12-18-3-4-19-12)10-8-25(23,24)9-11(10)21;/h3-4,10-11H,1-2,5-9H2,(H,18,19);1H/t10-,11+;/m1./s1
InChIKeySVQAFNKNVWFSOA-DHXVBOOMSA-N
MW416.85 g/mol
LogP0.98
Rot. Bonds4

About 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride

1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride (PubChem CID 154896036) has the molecular formula C14H20ClF3N4O3S and a molecular weight of 416.85 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
PubChem CID154896036
Molecular FormulaC14H20ClF3N4O3S
Molecular Weight416.85 g/mol
Exact Mass416.09
IUPAC Name1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
SMILESCl.O=C(CCC(F)(F)F)N1CCN(Cc2ncc[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H19F3N4O3S.ClH/c15-14(16,17)2-1-13(22)21-6-5-20(7-12-18-3-4-19-12)10-8-25(23,24)9-11(10)21;/h3-4,10-11H,1-2,5-9H2,(H,18,19);1H/t10-,11+;/m1./s1
InChIKeySVQAFNKNVWFSOA-DHXVBOOMSA-N
XLogP0.98
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride with MolForge

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Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-(1H-imidazol-2-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70708422
2-cyclopentylsulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)acetamide
CID 72150054
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 86774804
(4aR*,7aS*)-1-(1H-imidazol-2-ylmethyl)-4-(4,4,4-trifluorobutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70787879
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941702
4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide
CID 155498465
2-amino-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one
CID 63024709
N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 63930796
2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
CID 63939852
2-(ethylsulfonylamino)-N-(1H-imidazol-2-ylmethyl)-4-methylsulfanylbutanamide
CID 64195127
N-(1H-imidazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxamide
CID 64197309
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-methylsulfonylbutanamide
CID 64519040

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride?
The IUPAC name of 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride (CID 154896036) is 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride.
What is the SMILES notation for 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride?
The canonical SMILES for 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride is Cl.O=C(CCC(F)(F)F)N1CCN(Cc2ncc[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride?
The InChIKey is SVQAFNKNVWFSOA-DHXVBOOMSA-N. The full InChI is InChI=1S/C14H19F3N4O3S.ClH/c15-14(16,17)2-1-13(22)21-6-5-20(7-12-18-3-4-19-12)10-8-25(23,24)9-11(10)21;/h3-4,10-11H,1-2,5-9H2,(H,18,19);1H/t10-,11+;/m1./s1.
What are the key properties of 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride?
1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride has a molecular weight of 416.85 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride is sourced from PubChem (CID 154896036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).