2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide

C25H36N4O2S — CID 22278763

IUPAC2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide
SMILESCCc1nc(-c2cc3c(cc2OC)C(OCC(N)=S)CC3)c(CC)nc1NC(CC)CC
InChIInChI=1S/C25H36N4O2S/c1-6-16(7-2)27-25-20(9-4)28-24(19(8-3)29-25)18-12-15-10-11-21(31-14-23(26)32)17(15)13-22(18)30-5/h12-13,16,21H,6-11,14H2,1-5H3,(H2,26,32)(H,27,29)
InChIKeyFDODGSVGSLVVQS-UHFFFAOYSA-N
MW456.66 g/mol
LogP5.17
Rot. Bonds11

About 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide

2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide (PubChem CID 22278763) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide.

Molecular Properties

Compound Name2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide
PubChem CID22278763
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC Name2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide
SMILESCCc1nc(-c2cc3c(cc2OC)C(OCC(N)=S)CC3)c(CC)nc1NC(CC)CC
InChIInChI=1S/C25H36N4O2S/c1-6-16(7-2)27-25-20(9-4)28-24(19(8-3)29-25)18-12-15-10-11-21(31-14-23(26)32)17(15)13-22(18)30-5/h12-13,16,21H,6-11,14H2,1-5H3,(H2,26,32)(H,27,29)
InChIKeyFDODGSVGSLVVQS-UHFFFAOYSA-N
XLogP5.17
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.66
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide with MolForge

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Related Compounds

3,6-diethyl-5-[4-methoxy-6-(propan-2-ylamino)-3-pyridinyl]-N-pentan-3-ylpyrazin-2-amine
CID 58804334
3-[[3,6-diethyl-5-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrazin-2-yl]amino]butan-1-ol
CID 22278698
3,6-diethyl-5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-pentan-2-ylpyrazin-2-amine
CID 22278704
ethyl 3-[[3,6-diethyl-5-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrazin-2-yl]amino]butanoate
CID 22278778
3,6-diethyl-5-(2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-N-pentan-3-ylpyrazin-2-amine
CID 22278748
3,6-diethyl-N-(3-methoxy-1-phenylpropyl)-5-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)pyrazin-2-amine
CID 22278714
3-ethyl-5-[6-ethyl-3-methoxy-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-N-pentan-3-ylpyrazin-2-amine
CID 58804350
3,6-diethyl-N-(1-methoxybutan-2-yl)-5-(4-methoxy-2-methylphenyl)pyrazin-2-amine
CID 159209645
3,6-diethyl-5-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-pyridin-2-ylpyrazin-2-amine
CID 22278807
5-ethyl-6-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-N-methyl-3-N-pentan-3-ylpyrazine-2,3-diamine
CID 10386972
ethyl 3-[[3,6-diethyl-5-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrazin-2-yl]amino]butanoate
CID 142823131
5-(2,4-dichlorophenyl)-3-ethyl-6-methoxy-N-pentan-3-ylpyrazin-2-amine
CID 23068426

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide?
The IUPAC name of 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide (CID 22278763) is 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide.
What is the SMILES notation for 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide?
The canonical SMILES for 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide is CCc1nc(-c2cc3c(cc2OC)C(OCC(N)=S)CC3)c(CC)nc1NC(CC)CC.
What is the InChIKey of 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide?
The InChIKey is FDODGSVGSLVVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-6-16(7-2)27-25-20(9-4)28-24(19(8-3)29-25)18-12-15-10-11-21(31-14-23(26)32)17(15)13-22(18)30-5/h12-13,16,21H,6-11,14H2,1-5H3,(H2,26,32)(H,27,29).
What are the key properties of 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide?
2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide has a molecular weight of 456.66 g/mol, XLogP of 5.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3,6-diethyl-5-(pentan-3-ylamino)pyrazin-2-yl]-6-methoxy-2,3-dihydro-1H-inden-1-yl]oxy]ethanethioamide is sourced from PubChem (CID 22278763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).