methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate

C22H29F3N4O4S — CID 87099068

IUPACmethyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
SMILESCCN(CC)CCCCNC(=O)Nc1snc(OCc2c(F)cc(C)c(F)c2F)c1C(=O)OC
InChIInChI=1S/C22H29F3N4O4S/c1-5-29(6-2)10-8-7-9-26-22(31)27-20-16(21(30)32-4)19(28-34-20)33-12-14-15(23)11-13(3)17(24)18(14)25/h11H,5-10,12H2,1-4H3,(H2,26,27,31)
InChIKeyJTLGSPVHFRXHEH-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.48
Rot. Bonds12

About methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate

methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate (PubChem CID 87099068) has the molecular formula C22H29F3N4O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
PubChem CID87099068
Molecular FormulaC22H29F3N4O4S
Molecular Weight502.56 g/mol
Exact Mass502.19
IUPAC Namemethyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
SMILESCCN(CC)CCCCNC(=O)Nc1snc(OCc2c(F)cc(C)c(F)c2F)c1C(=O)OC
InChIInChI=1S/C22H29F3N4O4S/c1-5-29(6-2)10-8-7-9-26-22(31)27-20-16(21(30)32-4)19(28-34-20)33-12-14-15(23)11-13(3)17(24)18(14)25/h11H,5-10,12H2,1-4H3,(H2,26,27,31)
InChIKeyJTLGSPVHFRXHEH-UHFFFAOYSA-N
XLogP4.48
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate (CID 87099068) is methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate is CCN(CC)CCCCNC(=O)Nc1snc(OCc2c(F)cc(C)c(F)c2F)c1C(=O)OC.
What is the InChIKey of methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate?
The InChIKey is JTLGSPVHFRXHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O4S/c1-5-29(6-2)10-8-7-9-26-22(31)27-20-16(21(30)32-4)19(28-34-20)33-12-14-15(23)11-13(3)17(24)18(14)25/h11H,5-10,12H2,1-4H3,(H2,26,27,31).
What are the key properties of methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate?
methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate has a molecular weight of 502.56 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 87099068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).