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

C20H22F2N6O2S — CID 73438520

IUPAC5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)COC1
InChIInChI=1S/C20H22F2N6O2S/c1-28-17(10-5-6-11(23)9-30-8-10)14(7-25-28)26-19(29)16-18(24)31-20(27-16)15-12(21)3-2-4-13(15)22/h2-4,7,10-11H,5-6,8-9,23-24H2,1H3,(H,26,29)
InChIKeyIJXIPDKSUBPBHB-UHFFFAOYSA-N
MW448.50 g/mol
LogP2.88
Rot. Bonds4

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

5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 73438520) has the molecular formula C20H22F2N6O2S and a molecular weight of 448.50 g/mol. Its IUPAC name is 5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID73438520
Molecular FormulaC20H22F2N6O2S
Molecular Weight448.50 g/mol
Exact Mass448.15
IUPAC Name5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)COC1
InChIInChI=1S/C20H22F2N6O2S/c1-28-17(10-5-6-11(23)9-30-8-10)14(7-25-28)26-19(29)16-18(24)31-20(27-16)15-12(21)3-2-4-13(15)22/h2-4,7,10-11H,5-6,8-9,23-24H2,1H3,(H,26,29)
InChIKeyIJXIPDKSUBPBHB-UHFFFAOYSA-N
XLogP2.88
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 73438520) is 5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)COC1.
What is the InChIKey of 5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is IJXIPDKSUBPBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O2S/c1-28-17(10-5-6-11(23)9-30-8-10)14(7-25-28)26-19(29)16-18(24)31-20(27-16)15-12(21)3-2-4-13(15)22/h2-4,7,10-11H,5-6,8-9,23-24H2,1H3,(H,26,29).
What are the key properties of 5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-(6-aminooxepan-3-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73438520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).