3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide

C20H25F2N5O3S — CID 68509566

IUPAC3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cc(CF)ccc2CF)nsc1NC(=O)NCCCNC1CC1
InChIInChI=1S/C20H25F2N5O3S/c21-9-12-2-3-13(10-22)14(8-12)11-30-18-16(17(23)28)19(31-27-18)26-20(29)25-7-1-6-24-15-4-5-15/h2-3,8,15,24H,1,4-7,9-11H2,(H2,23,28)(H2,25,26,29)
InChIKeyGUYHYYWIIRZGLU-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.02
Rot. Bonds12

About 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 68509566) has the molecular formula C20H25F2N5O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID68509566
Molecular FormulaC20H25F2N5O3S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2cc(CF)ccc2CF)nsc1NC(=O)NCCCNC1CC1
InChIInChI=1S/C20H25F2N5O3S/c21-9-12-2-3-13(10-22)14(8-12)11-30-18-16(17(23)28)19(31-27-18)26-20(29)25-7-1-6-24-15-4-5-15/h2-3,8,15,24H,1,4-7,9-11H2,(H2,23,28)(H2,25,26,29)
InChIKeyGUYHYYWIIRZGLU-UHFFFAOYSA-N
XLogP3.02
TPSA118.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 68509566) is 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2cc(CF)ccc2CF)nsc1NC(=O)NCCCNC1CC1.
What is the InChIKey of 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is GUYHYYWIIRZGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O3S/c21-9-12-2-3-13(10-22)14(8-12)11-30-18-16(17(23)28)19(31-27-18)26-20(29)25-7-1-6-24-15-4-5-15/h2-3,8,15,24H,1,4-7,9-11H2,(H2,23,28)(H2,25,26,29).
What are the key properties of 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 3.02, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-bis(fluoromethyl)phenyl]methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 68509566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).