N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine

C22H24FN3S — CID 143705386

IUPACN-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine
SMILESCSc1ccc(F)cc1CN1CCC(Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C22H24FN3S/c1-27-22-5-3-19(23)12-18(22)15-26-10-7-20(8-11-26)25-21-4-2-17-14-24-9-6-16(17)13-21/h2-6,9,12-14,20,25H,7-8,10-11,15H2,1H3
InChIKeySWUBOLIDPZWPTQ-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.17
Rot. Bonds5

About N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine

N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine (PubChem CID 143705386) has the molecular formula C22H24FN3S and a molecular weight of 381.52 g/mol. Its IUPAC name is N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine.

Molecular Properties

Compound NameN-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine
PubChem CID143705386
Molecular FormulaC22H24FN3S
Molecular Weight381.52 g/mol
Exact Mass381.17
IUPAC NameN-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine
SMILESCSc1ccc(F)cc1CN1CCC(Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C22H24FN3S/c1-27-22-5-3-19(23)12-18(22)15-26-10-7-20(8-11-26)25-21-4-2-17-14-24-9-6-16(17)13-21/h2-6,9,12-14,20,25H,7-8,10-11,15H2,1H3
InChIKeySWUBOLIDPZWPTQ-UHFFFAOYSA-N
XLogP5.17
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride
CID 24967850
3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide
CID 142700745
N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]isoquinolin-6-amine
CID 59290831
N-(1-propylazetidin-3-yl)isoquinolin-6-amine
CID 59290573
N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 68593122
N-(azetidin-3-yl)isoquinolin-6-amine;hydrochloride
CID 68592235
N-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290841
N-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290603
N-[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 59290812
N-cyclopropyl-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]pyrido[3,4-b]pyrazin-2-amine
CID 118308589
(3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 117073471
6-[1-[(5-fluoro-2-methylsulfonylphenyl)methyl]piperidin-4-yl]oxy-7-methylisoquinoline;hydrochloride
CID 162308654

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine?
The IUPAC name of N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine (CID 143705386) is N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine.
What is the SMILES notation for N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine?
The canonical SMILES for N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine is CSc1ccc(F)cc1CN1CCC(Nc2ccc3cnccc3c2)CC1.
What is the InChIKey of N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine?
The InChIKey is SWUBOLIDPZWPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3S/c1-27-22-5-3-19(23)12-18(22)15-26-10-7-20(8-11-26)25-21-4-2-17-14-24-9-6-16(17)13-21/h2-6,9,12-14,20,25H,7-8,10-11,15H2,1H3.
What are the key properties of N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine?
N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine has a molecular weight of 381.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine is sourced from PubChem (CID 143705386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).