5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide

C20H24FN7O2S — CID 135965690

IUPAC5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3cc(F)ccc3O)sc2N)c1N1CCC[C@@H](N)CC1
InChIInChI=1S/C20H24FN7O2S/c1-27-20(28-7-2-3-12(22)6-8-28)14(10-24-27)25-18(30)16-17(23)31-19(26-16)13-9-11(21)4-5-15(13)29/h4-5,9-10,12,29H,2-3,6-8,22-23H2,1H3,(H,25,30)/t12-/m1/s1
InChIKeyJVPUGYWBRRYXER-GFCCVEGCSA-N
MW445.52 g/mol
LogP2.54
Rot. Bonds4

About 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 135965690) has the molecular formula C20H24FN7O2S and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID135965690
Molecular FormulaC20H24FN7O2S
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3cc(F)ccc3O)sc2N)c1N1CCC[C@@H](N)CC1
InChIInChI=1S/C20H24FN7O2S/c1-27-20(28-7-2-3-12(22)6-8-28)14(10-24-27)25-18(30)16-17(23)31-19(26-16)13-9-11(21)4-5-15(13)29/h4-5,9-10,12,29H,2-3,6-8,22-23H2,1H3,(H,25,30)/t12-/m1/s1
InChIKeyJVPUGYWBRRYXER-GFCCVEGCSA-N
XLogP2.54
TPSA135.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 135965690) is 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3cc(F)ccc3O)sc2N)c1N1CCC[C@@H](N)CC1.
What is the InChIKey of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JVPUGYWBRRYXER-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H24FN7O2S/c1-27-20(28-7-2-3-12(22)6-8-28)14(10-24-27)25-18(30)16-17(23)31-19(26-16)13-9-11(21)4-5-15(13)29/h4-5,9-10,12,29H,2-3,6-8,22-23H2,1H3,(H,25,30)/t12-/m1/s1.
What are the key properties of 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.54, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(4R)-4-aminoazepan-1-yl]-1-methylpyrazol-4-yl]-2-(5-fluoro-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 135965690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).