2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

C19H15Cl2N7OS — CID 170427446

IUPAC2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCc1nnc(N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)s1
InChIInChI=1S/C19H15Cl2N7OS/c1-10-25-26-19(30-10)27-3-4-28-13(9-27)15(11-7-23-24-8-11)16-14(29-5-2-22)6-12(20)17(21)18(16)28/h6-8H,3-5,9H2,1H3,(H,23,24)
InChIKeyVTPOACILUWBGTD-UHFFFAOYSA-N
MW460.35 g/mol
LogP4.42
Rot. Bonds4

About 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile

2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (PubChem CID 170427446) has the molecular formula C19H15Cl2N7OS and a molecular weight of 460.35 g/mol. Its IUPAC name is 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
PubChem CID170427446
Molecular FormulaC19H15Cl2N7OS
Molecular Weight460.35 g/mol
Exact Mass459.04
IUPAC Name2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile
SMILESCc1nnc(N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)s1
InChIInChI=1S/C19H15Cl2N7OS/c1-10-25-26-19(30-10)27-3-4-28-13(9-27)15(11-7-23-24-8-11)16-14(29-5-2-22)6-12(20)17(21)18(16)28/h6-8H,3-5,9H2,1H3,(H,23,24)
InChIKeyVTPOACILUWBGTD-UHFFFAOYSA-N
XLogP4.42
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile with MolForge

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Related Compounds

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CID 170426894
US20230391786, Example 283
CID 170426915
US20230391786, Example 89
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US20230391786, Example 153
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US20230391786, Example 91
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CID 170427078
US20230391786, Example 90
CID 170427125

Frequently Asked Questions

What is the IUPAC name of 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The IUPAC name of 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile (CID 170427446) is 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is Cc1nnc(N2CCn3c(c(-c4cn[nH]c4)c4c(OCC#N)cc(Cl)c(Cl)c43)C2)s1.
What is the InChIKey of 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
The InChIKey is VTPOACILUWBGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N7OS/c1-10-25-26-19(30-10)27-3-4-28-13(9-27)15(11-7-23-24-8-11)16-14(29-5-2-22)6-12(20)17(21)18(16)28/h6-8H,3-5,9H2,1H3,(H,23,24).
What are the key properties of 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile?
2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile has a molecular weight of 460.35 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,7-dichloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)-10-(1H-pyrazol-4-yl)-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl]oxy]acetonitrile is sourced from PubChem (CID 170427446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).