N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide

C23H26FN5O2S — CID 176961080

IUPACN-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESCN(C)SNC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1
InChIInChI=1S/C23H26FN5O2S/c1-27(2)32-26-23(31)28-11-9-17(10-12-28)16-4-7-21(8-5-16)25-22(30)29-14-18-3-6-20(24)13-19(18)15-29/h3-9,13H,10-12,14-15H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyXJEISAVGJIQQDY-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.30
Rot. Bonds4

About N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide

N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176961080) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
PubChem CID176961080
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC NameN-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
SMILESCN(C)SNC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1
InChIInChI=1S/C23H26FN5O2S/c1-27(2)32-26-23(31)28-11-9-17(10-12-28)16-4-7-21(8-5-16)25-22(30)29-14-18-3-6-20(24)13-19(18)15-29/h3-9,13H,10-12,14-15H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyXJEISAVGJIQQDY-UHFFFAOYSA-N
XLogP4.30
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960401
N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960683
N-(4-fluorophenyl)-3-phenyl-2,5-dihydropyrrole-1-carboxamide
CID 75401002
N-[4-[1-(2-acetamido-2-methylpropanoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-4-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960344
4-(4-methylphenyl)-N-(4-sulfamoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 17416490
ethane;5-fluoro-N-(4-heptan-4-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 176960851
N-(2-tert-butylphenyl)-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 3780951
tert-butyl 4-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 68751289
5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 175773475
5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960520
methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176961003
N-[4-[1-(1,1-dihydroxythiane-4-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 68751511

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide (CID 176961080) is N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide is CN(C)SNC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CC1.
What is the InChIKey of N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is XJEISAVGJIQQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-27(2)32-26-23(31)28-11-9-17(10-12-28)16-4-7-21(8-5-16)25-22(30)29-14-18-3-6-20(24)13-19(18)15-29/h3-9,13H,10-12,14-15H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide?
N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176961080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).