[(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone

C17H27N5O3S — CID 72881465

IUPAC[(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone
SMILESCC(C)n1cnnc1CN1CCN(C(=O)C2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H27N5O3S/c1-12(2)22-11-18-19-16(22)8-20-6-7-21(17(23)13-4-3-5-13)15-10-26(24,25)9-14(15)20/h11-15H,3-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyQDILSFCQOIEQDJ-LSDHHAIUSA-N
MW381.50 g/mol
LogP0.47
Rot. Bonds4

About [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone

[(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone (PubChem CID 72881465) has the molecular formula C17H27N5O3S and a molecular weight of 381.50 g/mol. Its IUPAC name is [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone
PubChem CID72881465
Molecular FormulaC17H27N5O3S
Molecular Weight381.50 g/mol
Exact Mass381.18
IUPAC Name[(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone
SMILESCC(C)n1cnnc1CN1CCN(C(=O)C2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H27N5O3S/c1-12(2)22-11-18-19-16(22)8-20-6-7-21(17(23)13-4-3-5-13)15-10-26(24,25)9-14(15)20/h11-15H,3-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyQDILSFCQOIEQDJ-LSDHHAIUSA-N
XLogP0.47
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone with MolForge

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Related Compounds

(4aR*,7aS*)-1-(cyclobutylcarbonyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72884330
[(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
2-(1,1-Dioxothiolan-3-yl)-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 45887261
2-[(1,1-Dioxothiolan-3-yl)-methylamino]-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone
CID 50979221
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943550
3-Cyclopentylsulfonyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 53533556
2-amino-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-methylsulfonylbutan-1-one
CID 64575802
(4aR*,7aS*)-1-(3-methyl-2-buten-1-yl)-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70724840
(4aR*,7aS*)-1-isobutyl-4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70781059
[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 72142849
1-[3-(3,5-Dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 72142859

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone?
The IUPAC name of [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone (CID 72881465) is [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone.
What is the SMILES notation for [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone?
The canonical SMILES for [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone is CC(C)n1cnnc1CN1CCN(C(=O)C2CCC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone?
The InChIKey is QDILSFCQOIEQDJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27N5O3S/c1-12(2)22-11-18-19-16(22)8-20-6-7-21(17(23)13-4-3-5-13)15-10-26(24,25)9-14(15)20/h11-15H,3-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone?
[(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone has a molecular weight of 381.50 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-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]pyrazin-4-yl]-cyclobutylmethanone is sourced from PubChem (CID 72881465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).