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

C15H26N6O3S — CID 72869970

IUPAC(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCC(C)n1cnnc1CN1CCN(C(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H26N6O3S/c1-11(2)21-10-16-17-14(21)7-19-5-6-20(15(22)18(3)4)13-9-25(23,24)8-12(13)19/h10-13H,5-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyPSERQYOPCCYYKR-QWHCGFSZSA-N
MW370.48 g/mol
LogP-0.18
Rot. Bonds3

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

(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (PubChem CID 72869970) has the molecular formula C15H26N6O3S and a molecular weight of 370.48 g/mol. Its IUPAC name is (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.

Molecular Properties

Compound Name(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
PubChem CID72869970
Molecular FormulaC15H26N6O3S
Molecular Weight370.48 g/mol
Exact Mass370.18
IUPAC Name(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
SMILESCC(C)n1cnnc1CN1CCN(C(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C15H26N6O3S/c1-11(2)21-10-16-17-14(21)7-19-5-6-20(15(22)18(3)4)13-9-25(23,24)8-12(13)19/h10-13H,5-9H2,1-4H3/t12-,13+/m0/s1
InChIKeyPSERQYOPCCYYKR-QWHCGFSZSA-N
XLogP-0.18
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-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-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The IUPAC name of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide (CID 72869970) is (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide.
What is the SMILES notation for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The canonical SMILES for (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is CC(C)n1cnnc1CN1CCN(C(=O)N(C)C)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
The InChIKey is PSERQYOPCCYYKR-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26N6O3S/c1-11(2)21-10-16-17-14(21)7-19-5-6-20(15(22)18(3)4)13-9-25(23,24)8-12(13)19/h10-13H,5-9H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide?
(4aS,7aR)-N,N-dimethyl-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide has a molecular weight of 370.48 g/mol, XLogP of -0.18, 3 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-6,6-dioxo-1-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide is sourced from PubChem (CID 72869970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).