N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide

C26H29FN4O6S — CID 87305708

IUPACN-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide
SMILESCOc1cc2c(Oc3ccc(N(C(C)=O)C(N)=S)cc3F)ccnc2cc1OCC(O)CN1CCOCC1
InChIInChI=1S/C26H29FN4O6S/c1-16(32)31(26(28)38)17-3-4-23(20(27)11-17)37-22-5-6-29-21-13-25(24(34-2)12-19(21)22)36-15-18(33)14-30-7-9-35-10-8-30/h3-6,11-13,18,33H,7-10,14-15H2,1-2H3,(H2,28,38)
InChIKeyNSGDFZQKUXMRPA-UHFFFAOYSA-N
MW544.61 g/mol
LogP2.84
Rot. Bonds9

About N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide

N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide (PubChem CID 87305708) has the molecular formula C26H29FN4O6S and a molecular weight of 544.61 g/mol. Its IUPAC name is N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide
PubChem CID87305708
Molecular FormulaC26H29FN4O6S
Molecular Weight544.61 g/mol
Exact Mass544.18
IUPAC NameN-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide
SMILESCOc1cc2c(Oc3ccc(N(C(C)=O)C(N)=S)cc3F)ccnc2cc1OCC(O)CN1CCOCC1
InChIInChI=1S/C26H29FN4O6S/c1-16(32)31(26(28)38)17-3-4-23(20(27)11-17)37-22-5-6-29-21-13-25(24(34-2)12-19(21)22)36-15-18(33)14-30-7-9-35-10-8-30/h3-6,11-13,18,33H,7-10,14-15H2,1-2H3,(H2,28,38)
InChIKeyNSGDFZQKUXMRPA-UHFFFAOYSA-N
XLogP2.84
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
CID 87529978
N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-methylphenyl)acetamide
CID 58249416
N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide
CID 58249344
N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
CID 87305085
N-[[3-fluoro-4-[7-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(3-hydroxyphenyl)acetamide
CID 59864352
N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
CID 59791962
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 138961743
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 154114272
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-carbamoyl-N-[3-fluoro-4-[7-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]-6-methoxyquinolin-4-yl]oxyphenyl]acetamide
CID 67194610
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(2-fluorophenyl)acetamide
CID 87305315
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide
CID 87305822
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-propan-2-ylphenyl)urea
CID 141472643

Frequently Asked Questions

What is the IUPAC name of N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide?
The IUPAC name of N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide (CID 87305708) is N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide?
The canonical SMILES for N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide is COc1cc2c(Oc3ccc(N(C(C)=O)C(N)=S)cc3F)ccnc2cc1OCC(O)CN1CCOCC1.
What is the InChIKey of N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide?
The InChIKey is NSGDFZQKUXMRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O6S/c1-16(32)31(26(28)38)17-3-4-23(20(27)11-17)37-22-5-6-29-21-13-25(24(34-2)12-19(21)22)36-15-18(33)14-30-7-9-35-10-8-30/h3-6,11-13,18,33H,7-10,14-15H2,1-2H3,(H2,28,38).
What are the key properties of N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide?
N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide has a molecular weight of 544.61 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamothioyl-N-[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]acetamide is sourced from PubChem (CID 87305708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).