N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

C27H32BrN7O2S — CID 162376138

IUPACN'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESC[C@H](Oc1cc(Br)cc(-c2noc([C@@]3(C)CCCc4sc(/N=C/N(C)C)c(C#N)c43)n2)n1)C1CCCN1C
InChIInChI=1S/C27H32BrN7O2S/c1-16(20-8-7-11-35(20)5)36-22-13-17(28)12-19(31-22)24-32-26(37-33-24)27(2)10-6-9-21-23(27)18(14-29)25(38-21)30-15-34(3)4/h12-13,15-16,20H,6-11H2,1-5H3/b30-15+/t16-,20?,27-/m0/s1
InChIKeyKNIUZTHZZKNTES-XONHKLIYSA-N
MW598.57 g/mol
LogP5.55
Rot. Bonds7

About N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide

N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (PubChem CID 162376138) has the molecular formula C27H32BrN7O2S and a molecular weight of 598.57 g/mol. Its IUPAC name is N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
PubChem CID162376138
Molecular FormulaC27H32BrN7O2S
Molecular Weight598.57 g/mol
Exact Mass597.15
IUPAC NameN'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide
SMILESC[C@H](Oc1cc(Br)cc(-c2noc([C@@]3(C)CCCc4sc(/N=C/N(C)C)c(C#N)c43)n2)n1)C1CCCN1C
InChIInChI=1S/C27H32BrN7O2S/c1-16(20-8-7-11-35(20)5)36-22-13-17(28)12-19(31-22)24-32-26(37-33-24)27(2)10-6-9-21-23(27)18(14-29)25(38-21)30-15-34(3)4/h12-13,15-16,20H,6-11H2,1-5H3/b30-15+/t16-,20?,27-/m0/s1
InChIKeyKNIUZTHZZKNTES-XONHKLIYSA-N
XLogP5.55
TPSA103.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide with MolForge

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Related Compounds

tert-butyl 4-[[2-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 174082329
tert-butyl 4-[6-[5-[(4S)-3-cyano-2-(dimethylaminomethylideneamino)-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 174082343
tert-butyl 4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]piperazine-1-carboxylate
CID 162494768
tert-butyl (2S,6S)-4-[2-[5-[(4S)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2-thiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 162494780
tert-butyl (2R,6R)-4-[[2-[5-[(4S)-2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-4-pyridinyl]oxy]-2,6-dimethylpiperidine-1-carboxylate
CID 168833864
(4S)-4-[3-[6-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833444
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(4-prop-2-enoyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833855
(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 (3R)-4-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 162494699
tert-butyl 7-[2-[3-[(4R)-3-cyano-2-[(E)-dimethylaminomethylideneamino]-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]prop-2-ynoyl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 162494797
5-[6-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 175968923
(4S)-2-amino-4-methyl-4-[3-[2-[(1S)-1-[(2S)-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]ethoxy]-6-piperazin-1-ylpyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168833507

Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide (CID 162376138) is N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is C[C@H](Oc1cc(Br)cc(-c2noc([C@@]3(C)CCCc4sc(/N=C/N(C)C)c(C#N)c43)n2)n1)C1CCCN1C.
What is the InChIKey of N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
The InChIKey is KNIUZTHZZKNTES-XONHKLIYSA-N. The full InChI is InChI=1S/C27H32BrN7O2S/c1-16(20-8-7-11-35(20)5)36-22-13-17(28)12-19(31-22)24-32-26(37-33-24)27(2)10-6-9-21-23(27)18(14-29)25(38-21)30-15-34(3)4/h12-13,15-16,20H,6-11H2,1-5H3/b30-15+/t16-,20?,27-/m0/s1.
What are the key properties of N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide?
N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide has a molecular weight of 598.57 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4S)-4-[3-[4-bromo-6-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-2-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 162376138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).