1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

C16H27N5O3S — CID 70778232

IUPAC1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C16H27N5O3S/c1-11(2)8-20-6-7-21(14-10-25(23,24)9-13(14)20)16(22)5-4-15-17-12(3)18-19-15/h11,13-14H,4-10H2,1-3H3,(H,17,18,19)/t13-,14+/m1/s1
InChIKeyPLIIDBMCFYBSEL-KGLIPLIRSA-N
MW369.49 g/mol
LogP0.01
Rot. Bonds5

About 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one

1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (PubChem CID 70778232) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
PubChem CID70778232
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
SMILESCc1nc(CCC(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1
InChIInChI=1S/C16H27N5O3S/c1-11(2)8-20-6-7-21(14-10-25(23,24)9-13(14)20)16(22)5-4-15-17-12(3)18-19-15/h11,13-14H,4-10H2,1-3H3,(H,17,18,19)/t13-,14+/m1/s1
InChIKeyPLIIDBMCFYBSEL-KGLIPLIRSA-N
XLogP0.01
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one 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-(cyclopropylmethyl)-4-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 72897473
(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
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17445230
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17451269
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 17491401
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18134327
2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 18144184
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25482720
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25482725
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25482728
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 25482733

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one (CID 70778232) is 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is Cc1nc(CCC(=O)N2CCN(CC(C)C)[C@@H]3CS(=O)(=O)C[C@@H]32)n[nH]1.
What is the InChIKey of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
The InChIKey is PLIIDBMCFYBSEL-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-11(2)8-20-6-7-21(14-10-25(23,24)9-13(14)20)16(22)5-4-15-17-12(3)18-19-15/h11,13-14H,4-10H2,1-3H3,(H,17,18,19)/t13-,14+/m1/s1.
What are the key properties of 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one?
1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one has a molecular weight of 369.49 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-1-(2-methylpropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one is sourced from PubChem (CID 70778232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).