5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

C20H16FN5OS — CID 67465749

IUPAC5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESNCc1cc(F)cc(-c2ccccc2)c1-c1sc(-c2cn[nH]c2)nc1C(N)=O
InChIInChI=1S/C20H16FN5OS/c21-14-6-12(8-22)16(15(7-14)11-4-2-1-3-5-11)18-17(19(23)27)26-20(28-18)13-9-24-25-10-13/h1-7,9-10H,8,22H2,(H2,23,27)(H,24,25)
InChIKeyHIRJEJLSWIUFBJ-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.56
Rot. Bonds5

About 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide

5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (PubChem CID 67465749) has the molecular formula C20H16FN5OS and a molecular weight of 393.45 g/mol. Its IUPAC name is 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
PubChem CID67465749
Molecular FormulaC20H16FN5OS
Molecular Weight393.45 g/mol
Exact Mass393.11
IUPAC Name5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide
SMILESNCc1cc(F)cc(-c2ccccc2)c1-c1sc(-c2cn[nH]c2)nc1C(N)=O
InChIInChI=1S/C20H16FN5OS/c21-14-6-12(8-22)16(15(7-14)11-4-2-1-3-5-11)18-17(19(23)27)26-20(28-18)13-9-24-25-10-13/h1-7,9-10H,8,22H2,(H2,23,27)(H,24,25)
InChIKeyHIRJEJLSWIUFBJ-UHFFFAOYSA-N
XLogP3.56
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide (CID 67465749) is 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is NCc1cc(F)cc(-c2ccccc2)c1-c1sc(-c2cn[nH]c2)nc1C(N)=O.
What is the InChIKey of 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is HIRJEJLSWIUFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN5OS/c21-14-6-12(8-22)16(15(7-14)11-4-2-1-3-5-11)18-17(19(23)27)26-20(28-18)13-9-24-25-10-13/h1-7,9-10H,8,22H2,(H2,23,27)(H,24,25).
What are the key properties of 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide?
5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 393.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)-4-fluoro-6-phenylphenyl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67465749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).