5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C20H22F2N6O2S — CID 118270674

IUPAC5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1[nH]nc(C2CCC(N)COC2)c1NC(=O)c1nc(-c2c(F)cccc2F)sc1N
InChIInChI=1S/C20H22F2N6O2S/c1-9-15(16(28-27-9)10-5-6-11(23)8-30-7-10)25-19(29)17-18(24)31-20(26-17)14-12(21)3-2-4-13(14)22/h2-4,10-11H,5-8,23-24H2,1H3,(H,25,29)(H,27,28)
InChIKeyZNYIPTFPJLVMRU-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.18
Rot. Bonds4

About 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 118270674) has the molecular formula C20H22F2N6O2S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID118270674
Molecular FormulaC20H22F2N6O2S
Molecular Weight448.50 g/mol
Exact Mass448.15
IUPAC Name5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCc1[nH]nc(C2CCC(N)COC2)c1NC(=O)c1nc(-c2c(F)cccc2F)sc1N
InChIInChI=1S/C20H22F2N6O2S/c1-9-15(16(28-27-9)10-5-6-11(23)8-30-7-10)25-19(29)17-18(24)31-20(26-17)14-12(21)3-2-4-13(14)22/h2-4,10-11H,5-8,23-24H2,1H3,(H,25,29)(H,27,28)
InChIKeyZNYIPTFPJLVMRU-UHFFFAOYSA-N
XLogP3.18
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 118270674) is 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cc1[nH]nc(C2CCC(N)COC2)c1NC(=O)c1nc(-c2c(F)cccc2F)sc1N.
What is the InChIKey of 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZNYIPTFPJLVMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2S/c1-9-15(16(28-27-9)10-5-6-11(23)8-30-7-10)25-19(29)17-18(24)31-20(26-17)14-12(21)3-2-4-13(14)22/h2-4,10-11H,5-8,23-24H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[3-(6-aminooxepan-3-yl)-5-methyl-1H-pyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118270674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).