2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C27H34FN9OS — CID 168833442

IUPAC2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(c2nc(-c3cc(N4CCNCC4)cc(N4CCN(CCF)CC4)n3)no2)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C27H34FN9OS/c1-27(4-2-3-21-23(27)19(17-29)24(30)39-21)26-33-25(34-38-26)20-15-18(36-9-6-31-7-10-36)16-22(32-20)37-13-11-35(8-5-28)12-14-37/h15-16,31H,2-14,30H2,1H3
InChIKeyJYBRUIWIEQXPCI-UHFFFAOYSA-N
MW551.70 g/mol
LogP2.79
Rot. Bonds6

About 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 168833442) has the molecular formula C27H34FN9OS and a molecular weight of 551.70 g/mol. Its IUPAC name is 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID168833442
Molecular FormulaC27H34FN9OS
Molecular Weight551.70 g/mol
Exact Mass551.26
IUPAC Name2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC1(c2nc(-c3cc(N4CCNCC4)cc(N4CCN(CCF)CC4)n3)no2)CCCc2sc(N)c(C#N)c21
InChIInChI=1S/C27H34FN9OS/c1-27(4-2-3-21-23(27)19(17-29)24(30)39-21)26-33-25(34-38-26)20-15-18(36-9-6-31-7-10-36)16-22(32-20)37-13-11-35(8-5-28)12-14-37/h15-16,31H,2-14,30H2,1H3
InChIKeyJYBRUIWIEQXPCI-UHFFFAOYSA-N
XLogP2.79
TPSA123.37 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.70
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 168833442) is 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC1(c2nc(-c3cc(N4CCNCC4)cc(N4CCN(CCF)CC4)n3)no2)CCCc2sc(N)c(C#N)c21.
What is the InChIKey of 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is JYBRUIWIEQXPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN9OS/c1-27(4-2-3-21-23(27)19(17-29)24(30)39-21)26-33-25(34-38-26)20-15-18(36-9-6-31-7-10-36)16-22(32-20)37-13-11-35(8-5-28)12-14-37/h15-16,31H,2-14,30H2,1H3.
What are the key properties of 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 551.70 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[6-[4-(2-fluoroethyl)piperazin-1-yl]-4-piperazin-1-yl-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168833442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).