N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine

C22H22N4O2S — CID 168886837

IUPACN-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine
SMILESCOc1ccc2c(Oc3ccc(SNC(C)c4ccnn4C)cc3)ccnc2c1
InChIInChI=1S/C22H22N4O2S/c1-15(21-10-13-24-26(21)2)25-29-18-7-4-16(5-8-18)28-22-11-12-23-20-14-17(27-3)6-9-19(20)22/h4-15,25H,1-3H3
InChIKeyKPZUINKWVLPQCJ-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.13
Rot. Bonds7

About N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine

N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 168886837) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine
PubChem CID168886837
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine
SMILESCOc1ccc2c(Oc3ccc(SNC(C)c4ccnn4C)cc3)ccnc2c1
InChIInChI=1S/C22H22N4O2S/c1-15(21-10-13-24-26(21)2)25-29-18-7-4-16(5-8-18)28-22-11-12-23-20-14-17(27-3)6-9-19(20)22/h4-15,25H,1-3H3
InChIKeyKPZUINKWVLPQCJ-UHFFFAOYSA-N
XLogP5.13
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanylethanamine
CID 168886794
7-methoxy-4-phenoxyquinoline;N-[1-(1-methylpyrazol-3-yl)ethyl]thiohydroxylamine
CID 168886641
4,7-dimethoxyquinoline
CID 20743716
N-[4-[(8-methoxy-1,7-naphthyridin-4-yl)oxy]phenyl]sulfanyl-1-(4-methoxyphenyl)ethanamine
CID 170592723
2-[4-(7-methoxyquinolin-4-yl)oxyphenyl]acetic acid
CID 18456647
1-(4-methoxyphenyl)ethanamine;4-(7-methoxyquinolin-4-yl)oxybenzenethiol
CID 168886716
7-methoxy-4-pyridin-3-yloxyquinoline
CID 154308048
3,3-dimethyl-1-(methylamino)butan-2-ol;7-methoxy-4-phenoxyquinoline
CID 168886816
7-methoxy-4-[(2-methyl-1-benzofuran-6-yl)oxy]quinoline
CID 59730748
(2R)-2-[[[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfonimidoyl]amino]propan-1-ol
CID 168886703
7-methoxy-4-phenylsulfanylquinoline
CID 59598389
7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine
CID 168886839

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine (CID 168886837) is N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine is COc1ccc2c(Oc3ccc(SNC(C)c4ccnn4C)cc3)ccnc2c1.
What is the InChIKey of N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is KPZUINKWVLPQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15(21-10-13-24-26(21)2)25-29-18-7-4-16(5-8-18)28-22-11-12-23-20-14-17(27-3)6-9-19(20)22/h4-15,25H,1-3H3.
What are the key properties of N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine?
N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 406.51 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-methoxyquinolin-4-yl)oxyphenyl]sulfanyl-1-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 168886837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).