1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea

C25H30FN5O3S — CID 118468080

IUPAC1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea
SMILESCOc1cc2c(Oc3ccc(NC(=S)NN)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C25H30FN5O3S/c1-32-23-15-18-20(16-24(23)33-13-5-12-31-10-3-2-4-11-31)28-9-8-21(18)34-22-7-6-17(14-19(22)26)29-25(35)30-27/h6-9,14-16H,2-5,10-13,27H2,1H3,(H2,29,30,35)
InChIKeyVZDABDRSWWTEPE-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.59
Rot. Bonds9

About 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea

1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea (PubChem CID 118468080) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea
PubChem CID118468080
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC Name1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea
SMILESCOc1cc2c(Oc3ccc(NC(=S)NN)cc3F)ccnc2cc1OCCCN1CCCCC1
InChIInChI=1S/C25H30FN5O3S/c1-32-23-15-18-20(16-24(23)33-13-5-12-31-10-3-2-4-11-31)28-9-8-21(18)34-22-7-6-17(14-19(22)26)29-25(35)30-27/h6-9,14-16H,2-5,10-13,27H2,1H3,(H2,29,30,35)
InChIKeyVZDABDRSWWTEPE-UHFFFAOYSA-N
XLogP4.59
TPSA93.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]formamide
CID 130443825
4-(2-fluorophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinoline
CID 141064108
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
2-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 52914085
1-benzylidene-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]urea
CID 172824198
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-(2-methylphenyl)pyridine-2-carboxamide
CID 73355490
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]acetamide
CID 162650256
1-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]thiourea
CID 71680365
N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-phenyltriazole-4-carboxamide
CID 127051406
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(2-methylphenyl)triazole-4-carboxamide
CID 127051734
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 154637962

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea?
The IUPAC name of 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea (CID 118468080) is 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea.
What is the SMILES notation for 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea?
The canonical SMILES for 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea is COc1cc2c(Oc3ccc(NC(=S)NN)cc3F)ccnc2cc1OCCCN1CCCCC1.
What is the InChIKey of 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea?
The InChIKey is VZDABDRSWWTEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-32-23-15-18-20(16-24(23)33-13-5-12-31-10-3-2-4-11-31)28-9-8-21(18)34-22-7-6-17(14-19(22)26)29-25(35)30-27/h6-9,14-16H,2-5,10-13,27H2,1H3,(H2,29,30,35).
What are the key properties of 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea?
1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea has a molecular weight of 499.61 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]thiourea is sourced from PubChem (CID 118468080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).