5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide

C21H24F2N6O3S — CID 123715649

IUPAC5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCOC1COC(c2c(NC(=O)c3nc(-c4cccc(F)c4F)sc3N)cnn2C)CCC1N
InChIInChI=1S/C21H24F2N6O3S/c1-29-18(14-7-6-12(24)15(31-2)9-32-14)13(8-26-29)27-20(30)17-19(25)33-21(28-17)10-4-3-5-11(22)16(10)23/h3-5,8,12,14-15H,6-7,9,24-25H2,1-2H3,(H,27,30)
InChIKeyOKIYRFOZQMNDOS-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.85
Rot. Bonds5

About 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 123715649) has the molecular formula C21H24F2N6O3S and a molecular weight of 478.53 g/mol. Its IUPAC name is 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID123715649
Molecular FormulaC21H24F2N6O3S
Molecular Weight478.53 g/mol
Exact Mass478.16
IUPAC Name5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCOC1COC(c2c(NC(=O)c3nc(-c4cccc(F)c4F)sc3N)cnn2C)CCC1N
InChIInChI=1S/C21H24F2N6O3S/c1-29-18(14-7-6-12(24)15(31-2)9-32-14)13(8-26-29)27-20(30)17-19(25)33-21(28-17)10-4-3-5-11(22)16(10)23/h3-5,8,12,14-15H,6-7,9,24-25H2,1-2H3,(H,27,30)
InChIKeyOKIYRFOZQMNDOS-UHFFFAOYSA-N
XLogP2.85
TPSA130.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123862988
5-amino-N-[5-[(5S,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90071998
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713933
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713965
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 86713885
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713957
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713928
5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 123411172
5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 123472887
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 144595114
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 122435187
5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90072677

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 123715649) is 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide is COC1COC(c2c(NC(=O)c3nc(-c4cccc(F)c4F)sc3N)cnn2C)CCC1N.
What is the InChIKey of 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is OKIYRFOZQMNDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N6O3S/c1-29-18(14-7-6-12(24)15(31-2)9-32-14)13(8-26-29)27-20(30)17-19(25)33-21(28-17)10-4-3-5-11(22)16(10)23/h3-5,8,12,14-15H,6-7,9,24-25H2,1-2H3,(H,27,30).
What are the key properties of 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,3-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123715649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).