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

C13H22N6O3S — CID 72874450

IUPAC(4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2nncn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N6O3S/c1-16(2)13(20)19-5-4-18(6-12-15-14-9-17(12)3)10-7-23(21,22)8-11(10)19/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyRHLCZYZPDHKJJQ-WDEREUQCSA-N
MW342.43 g/mol
LogP-1.22
Rot. Bonds2

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

(4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 72874450) has the molecular formula C13H22N6O3S and a molecular weight of 342.43 g/mol. Its IUPAC name is (4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID72874450
Molecular FormulaC13H22N6O3S
Molecular Weight342.43 g/mol
Exact Mass342.15
IUPAC Name(4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCN(C)C(=O)N1CCN(Cc2nncn2C)[C@H]2CS(=O)(=O)C[C@H]21
InChIInChI=1S/C13H22N6O3S/c1-16(2)13(20)19-5-4-18(6-12-15-14-9-17(12)3)10-7-23(21,22)8-11(10)19/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1
InChIKeyRHLCZYZPDHKJJQ-WDEREUQCSA-N
XLogP-1.22
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

(4aR*,7aS*)-1-(cyclopropylmethyl)-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72858532
(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*)-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
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-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one
CID 64575802
[3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,1-dioxothiolan-3-yl]methanamine
CID 64576460
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,1-dioxothiolan-3-amine
CID 64576499
N-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 64578888
1-(1,1-Dioxothiolan-3-yl)-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71894177
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-propylsulfonylethanone
CID 72142720

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 72874450) is (4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CN(C)C(=O)N1CCN(Cc2nncn2C)[C@H]2CS(=O)(=O)C[C@H]21.
What is the InChIKey of (4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is RHLCZYZPDHKJJQ-WDEREUQCSA-N. The full InChI is InChI=1S/C13H22N6O3S/c1-16(2)13(20)19-5-4-18(6-12-15-14-9-17(12)3)10-7-23(21,22)8-11(10)19/h9-11H,4-8H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 342.43 g/mol, XLogP of -1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-N,N-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 72874450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).