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

C20H21F2N5O3S — CID 73437695

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(O)CCO1
InChIInChI=1S/C20H21F2N5O3S/c1-27-17(14-6-5-10(28)7-8-30-14)13(9-24-27)25-19(29)16-18(23)31-20(26-16)15-11(21)3-2-4-12(15)22/h2-4,9-10,14,28H,5-8,23H2,1H3,(H,25,29)
InChIKeyKCJBGIOCTZLHAV-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.26
Rot. Bonds4

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

5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 73437695) has the molecular formula C20H21F2N5O3S and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID73437695
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(O)CCO1
InChIInChI=1S/C20H21F2N5O3S/c1-27-17(14-6-5-10(28)7-8-30-14)13(9-24-27)25-19(29)16-18(23)31-20(26-16)15-11(21)3-2-4-12(15)22/h2-4,9-10,14,28H,5-8,23H2,1H3,(H,25,29)
InChIKeyKCJBGIOCTZLHAV-UHFFFAOYSA-N
XLogP3.26
TPSA115.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 73437695) is 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(O)CCO1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is KCJBGIOCTZLHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c1-27-17(14-6-5-10(28)7-8-30-14)13(9-24-27)25-19(29)16-18(23)31-20(26-16)15-11(21)3-2-4-12(15)22/h2-4,9-10,14,28H,5-8,23H2,1H3,(H,25,29).
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[5-(5-hydroxyoxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73437695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).