N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide

C16H15FN4O2S — CID 111566107

IUPACN-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
SMILESCn1cc(-c2ncc(C(=O)NCC(O)c3ccccc3F)s2)cn1
InChIInChI=1S/C16H15FN4O2S/c1-21-9-10(6-20-21)16-19-8-14(24-16)15(23)18-7-13(22)11-4-2-3-5-12(11)17/h2-6,8-9,13,22H,7H2,1H3,(H,18,23)
InChIKeyVMCKYUURYVOVCP-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.15
Rot. Bonds5

About N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide

N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide (PubChem CID 111566107) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
PubChem CID111566107
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC NameN-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide
SMILESCn1cc(-c2ncc(C(=O)NCC(O)c3ccccc3F)s2)cn1
InChIInChI=1S/C16H15FN4O2S/c1-21-9-10(6-20-21)16-19-8-14(24-16)15(23)18-7-13(22)11-4-2-3-5-12(11)17/h2-6,8-9,13,22H,7H2,1H3,(H,18,23)
InChIKeyVMCKYUURYVOVCP-UHFFFAOYSA-N
XLogP2.15
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide (CID 111566107) is N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide is Cn1cc(-c2ncc(C(=O)NCC(O)c3ccccc3F)s2)cn1.
What is the InChIKey of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is VMCKYUURYVOVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-21-9-10(6-20-21)16-19-8-14(24-16)15(23)18-7-13(22)11-4-2-3-5-12(11)17/h2-6,8-9,13,22H,7H2,1H3,(H,18,23).
What are the key properties of N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide?
N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 111566107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).