(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

C14H24N6O3S — CID 72878341

IUPAC(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1nc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1
InChIInChI=1S/C14H24N6O3S/c1-10-15-13(18(4)16-10)7-19-5-6-20(14(21)17(2)3)12-9-24(22,23)8-11(12)19/h11-12H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyUOXYFVVALQQATD-NWDGAFQWSA-N
MW356.45 g/mol
LogP-0.91
Rot. Bonds2

About (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide

(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 72878341) has the molecular formula C14H24N6O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID72878341
Molecular FormulaC14H24N6O3S
Molecular Weight356.45 g/mol
Exact Mass356.16
IUPAC Name(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCc1nc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1
InChIInChI=1S/C14H24N6O3S/c1-10-15-13(18(4)16-10)7-19-5-6-20(14(21)17(2)3)12-9-24(22,23)8-11(12)19/h11-12H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyUOXYFVVALQQATD-NWDGAFQWSA-N
XLogP-0.91
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 5-0.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide with MolForge

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Related Compounds

(4aS*,7aR*)-1-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72913758
[(4aR,7aS)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-cyclobutylmethanone
CID 164642594
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 72142724
(4aR*,7aS*)-N,N-dimethyl-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 72904801
(4aR*,7aS*)-1-isobutyl-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72926678
1-(1,1-Dioxothiolan-3-yl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-methylurea
CID 47252991
1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(3-methylbutylsulfonyl)ethanone
CID 53568187
2-(2-methylpropylsulfonyl)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53600760
2-cyclopentylsulfonyl-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 53618986
2-(3-methylbutylsulfonyl)-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 72044303
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-propylsulfonylethanone
CID 72142720
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 72142849

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 72878341) is (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is Cc1nc(CN2CCN(C(=O)N(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n(C)n1.
What is the InChIKey of (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is UOXYFVVALQQATD-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H24N6O3S/c1-10-15-13(18(4)16-10)7-19-5-6-20(14(21)17(2)3)12-9-24(22,23)8-11(12)19/h11-12H,5-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 356.45 g/mol, XLogP of -0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 72878341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).