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

C20H21F2N5O3S — CID 118270631

IUPAC5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cn[nH]c1CC1CCC(O)CCO1
InChIInChI=1S/C20H21F2N5O3S/c21-12-2-1-3-13(22)16(12)20-26-17(18(23)31-20)19(29)25-15-9-24-27-14(15)8-11-5-4-10(28)6-7-30-11/h1-3,9-11,28H,4-8,23H2,(H,24,27)(H,25,29)
InChIKeyFOCMKRDAMUZLCF-UHFFFAOYSA-N
MW449.48 g/mol
LogP3.12
Rot. Bonds5

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

5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 118270631) 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)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID118270631
Molecular FormulaC20H21F2N5O3S
Molecular Weight449.48 g/mol
Exact Mass449.13
IUPAC Name5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide
SMILESNc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cn[nH]c1CC1CCC(O)CCO1
InChIInChI=1S/C20H21F2N5O3S/c21-12-2-1-3-13(22)16(12)20-26-17(18(23)31-20)19(29)25-15-9-24-27-14(15)8-11-5-4-10(28)6-7-30-11/h1-3,9-11,28H,4-8,23H2,(H,24,27)(H,25,29)
InChIKeyFOCMKRDAMUZLCF-UHFFFAOYSA-N
XLogP3.12
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 118270631) is 5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-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)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide is Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cn[nH]c1CC1CCC(O)CCO1.
What is the InChIKey of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FOCMKRDAMUZLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O3S/c21-12-2-1-3-13(22)16(12)20-26-17(18(23)31-20)19(29)25-15-9-24-27-14(15)8-11-5-4-10(28)6-7-30-11/h1-3,9-11,28H,4-8,23H2,(H,24,27)(H,25,29).
What are the key properties of 5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide?
5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2,6-difluorophenyl)-N-[5-[(5-hydroxyoxepan-2-yl)methyl]-1H-pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118270631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).