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

C30H41N9OS — CID 178000498

IUPAC2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC(C)N1CCN(c2cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3C)c2)CC1
InChIInChI=1S/C30H41N9OS/c1-19(2)37-10-12-38(13-11-37)21-15-23(33-25(16-21)39-14-9-36(5)18-20(39)3)28-34-29(40-35-28)30(4)8-6-7-24-26(30)22(17-31)27(32)41-24/h15-16,19-20H,6-14,18,32H2,1-5H3
InChIKeyYIELISVBAKGZEW-UHFFFAOYSA-N
MW575.79 g/mol
LogP3.96
Rot. Bonds5

About 2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 178000498) has the molecular formula C30H41N9OS and a molecular weight of 575.79 g/mol. Its IUPAC name is 2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
PubChem CID178000498
Molecular FormulaC30H41N9OS
Molecular Weight575.79 g/mol
Exact Mass575.32
IUPAC Name2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
SMILESCC(C)N1CCN(c2cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3C)c2)CC1
InChIInChI=1S/C30H41N9OS/c1-19(2)37-10-12-38(13-11-37)21-15-23(33-25(16-21)39-14-9-36(5)18-20(39)3)28-34-29(40-35-28)30(4)8-6-7-24-26(30)22(17-31)27(32)41-24/h15-16,19-20H,6-14,18,32H2,1-5H3
InChIKeyYIELISVBAKGZEW-UHFFFAOYSA-N
XLogP3.96
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-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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Launch Full Analysis

Related Compounds

2-amino-4-[3-[6-(4-ethyl-3-methylpiperazin-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 168833749
2-amino-4-[3-[6-(4-cyclopropylpiperazin-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 168833795
2-amino-4-[3-[6-(4-ethylpiperazin-1-yl)-4-(3-methylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833755
(4S)-2-amino-4-[3-[6-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]-4-piperidin-3-yloxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833660
(4S)-2-amino-4-[3-[6-(2,6-diazaspiro[3.4]octan-6-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833841
(4S)-4-[3-[6-(2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl)-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833687
tert-butyl 4-[2-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-6-[4-(trideuteriomethyl)piperazin-1-yl]-4-pyridinyl]piperazine-1-carboxylate
CID 168833492
4-[3-[6-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-(4-prop-2-enoylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833417
tert-butyl (1S,5S)-6-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 168833430
(4S)-2-amino-4-[3-[6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833836
tert-butyl 2-[6-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(2S)-2,4-dimethyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 168833531
(4S)-2-amino-4-methyl-4-[3-[6-(4-methylpiperazin-1-yl)-4-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxy-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833474

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 178000498) is 2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is CC(C)N1CCN(c2cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)nc(N3CCN(C)CC3C)c2)CC1.
What is the InChIKey of 2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-1-yl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?
The InChIKey is YIELISVBAKGZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9OS/c1-19(2)37-10-12-38(13-11-37)21-15-23(33-25(16-21)39-14-9-36(5)18-20(39)3)28-34-29(40-35-28)30(4)8-6-7-24-26(30)22(17-31)27(32)41-24/h15-16,19-20H,6-14,18,32H2,1-5H3.
What are the key properties of 2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-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 575.79 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[6-(2,4-dimethylpiperazin-1-yl)-4-(4-propan-2-ylpiperazin-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 178000498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).