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

C14H19F3N4O3S — CID 70787879

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
SMILESO=C(CCC(F)(F)F)N1CCN(Cc2ncc[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H19F3N4O3S/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)/t10-,11+/m1/s1
InChIKeyCWYCUAMTCDRTTJ-MNOVXSKESA-N
MW380.39 g/mol
LogP0.56
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

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 (PubChem CID 70787879) has the molecular formula C14H19F3N4O3S and a molecular weight of 380.39 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.

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
PubChem CID70787879
Molecular FormulaC14H19F3N4O3S
Molecular Weight380.39 g/mol
Exact Mass380.11
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
SMILESO=C(CCC(F)(F)F)N1CCN(Cc2ncc[nH]2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C14H19F3N4O3S/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)/t10-,11+/m1/s1
InChIKeyCWYCUAMTCDRTTJ-MNOVXSKESA-N
XLogP0.56
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 50.56
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 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-ethylsulfonyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)acetamide
CID 72150097
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 86774804
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-2-thiomorpholin-3-ylacetamide
CID 119941317
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-thiomorpholin-3-ylacetamide
CID 119941702
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
4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide
CID 155498465
3-(2-methylpropylsulfonyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)propanamide
CID 53539073
2-amino-1-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one
CID 63024709
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63930411
N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 63930796

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?
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 (CID 70787879) 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.
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?
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 is 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?
The InChIKey is CWYCUAMTCDRTTJ-MNOVXSKESA-N. The full InChI is InChI=1S/C14H19F3N4O3S/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)/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?
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 has a molecular weight of 380.39 g/mol, XLogP of 0.56, 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 is sourced from PubChem (CID 70787879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).