5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide

C22H28F3N5O3S — CID 68501309

IUPAC5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide
SMILESCC(Oc1nsc(NC(=O)NCCCNC2CCCCC2)c1C(N)=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C22H28F3N5O3S/c1-12(16-14(23)8-9-15(24)18(16)25)33-20-17(19(26)31)21(34-30-20)29-22(32)28-11-5-10-27-13-6-3-2-4-7-13/h8-9,12-13,27H,2-7,10-11H2,1H3,(H2,26,31)(H2,28,29,32)
InChIKeyJLFFXGORQRGCBU-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.23
Rot. Bonds10

About 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide

5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide (PubChem CID 68501309) has the molecular formula C22H28F3N5O3S and a molecular weight of 499.56 g/mol. Its IUPAC name is 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide
PubChem CID68501309
Molecular FormulaC22H28F3N5O3S
Molecular Weight499.56 g/mol
Exact Mass499.19
IUPAC Name5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide
SMILESCC(Oc1nsc(NC(=O)NCCCNC2CCCCC2)c1C(N)=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C22H28F3N5O3S/c1-12(16-14(23)8-9-15(24)18(16)25)33-20-17(19(26)31)21(34-30-20)29-22(32)28-11-5-10-27-13-6-3-2-4-7-13/h8-9,12-13,27H,2-7,10-11H2,1H3,(H2,26,31)(H2,28,29,32)
InChIKeyJLFFXGORQRGCBU-UHFFFAOYSA-N
XLogP4.23
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide?
The IUPAC name of 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide (CID 68501309) is 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide is CC(Oc1nsc(NC(=O)NCCCNC2CCCCC2)c1C(N)=O)c1c(F)ccc(F)c1F.
What is the InChIKey of 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide?
The InChIKey is JLFFXGORQRGCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O3S/c1-12(16-14(23)8-9-15(24)18(16)25)33-20-17(19(26)31)21(34-30-20)29-22(32)28-11-5-10-27-13-6-3-2-4-7-13/h8-9,12-13,27H,2-7,10-11H2,1H3,(H2,26,31)(H2,28,29,32).
What are the key properties of 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide?
5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide has a molecular weight of 499.56 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(cyclohexylamino)propylcarbamoylamino]-3-[1-(2,3,6-trifluorophenyl)ethoxy]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 68501309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).