3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide

C25H35F2N5O4S — CID 54175886

IUPAC3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCCc1ccc(COc2nsc(NC(=O)NCCCCC(O)CN3CCCCC3)c2C(N)=O)c(F)c1F
InChIInChI=1S/C25H35F2N5O4S/c1-2-16-9-10-17(21(27)20(16)26)15-36-23-19(22(28)34)24(37-31-23)30-25(35)29-11-5-4-8-18(33)14-32-12-6-3-7-13-32/h9-10,18,33H,2-8,11-15H2,1H3,(H2,28,34)(H2,29,30,35)
InChIKeyOYIHRERXHYWMAP-UHFFFAOYSA-N
MW539.65 g/mol
LogP3.80
Rot. Bonds13

About 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide

3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 54175886) has the molecular formula C25H35F2N5O4S and a molecular weight of 539.65 g/mol. Its IUPAC name is 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID54175886
Molecular FormulaC25H35F2N5O4S
Molecular Weight539.65 g/mol
Exact Mass539.24
IUPAC Name3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCCc1ccc(COc2nsc(NC(=O)NCCCCC(O)CN3CCCCC3)c2C(N)=O)c(F)c1F
InChIInChI=1S/C25H35F2N5O4S/c1-2-16-9-10-17(21(27)20(16)26)15-36-23-19(22(28)34)24(37-31-23)30-25(35)29-11-5-4-8-18(33)14-32-12-6-3-7-13-32/h9-10,18,33H,2-8,11-15H2,1H3,(H2,28,34)(H2,29,30,35)
InChIKeyOYIHRERXHYWMAP-UHFFFAOYSA-N
XLogP3.80
TPSA129.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54090381
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-(2-methylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54354550
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562
methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 87099042
3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829806
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[(5-hydroxy-6-morpholin-4-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550007
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-(4-morpholin-4-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54302571
CID 123470642
CID 123470642
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide (CID 54175886) is 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide is CCc1ccc(COc2nsc(NC(=O)NCCCCC(O)CN3CCCCC3)c2C(N)=O)c(F)c1F.
What is the InChIKey of 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is OYIHRERXHYWMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O4S/c1-2-16-9-10-17(21(27)20(16)26)15-36-23-19(22(28)34)24(37-31-23)30-25(35)29-11-5-4-8-18(33)14-32-12-6-3-7-13-32/h9-10,18,33H,2-8,11-15H2,1H3,(H2,28,34)(H2,29,30,35).
What are the key properties of 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 539.65 g/mol, XLogP of 3.80, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-2,3-difluorophenyl)methoxy]-5-[(5-hydroxy-6-piperidin-1-ylhexyl)carbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54175886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).