2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide

C21H24FN5O2S — CID 60525238

IUPAC2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)cs1
InChIInChI=1S/C21H24FN5O2S/c1-14(28)23-21-24-19(13-30-21)20(29)27(2)11-5-3-4-6-17-12-18(26-25-17)15-7-9-16(22)10-8-15/h7-10,12-13H,3-6,11H2,1-2H3,(H,25,26)(H,23,24,28)
InChIKeyMCYUPMLWUGMYJD-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.12
Rot. Bonds9

About 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide

2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 60525238) has the molecular formula C21H24FN5O2S and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID60525238
Molecular FormulaC21H24FN5O2S
Molecular Weight429.52 g/mol
Exact Mass429.16
IUPAC Name2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)cs1
InChIInChI=1S/C21H24FN5O2S/c1-14(28)23-21-24-19(13-30-21)20(29)27(2)11-5-3-4-6-17-12-18(26-25-17)15-7-9-16(22)10-8-15/h7-10,12-13H,3-6,11H2,1-2H3,(H,25,26)(H,23,24,28)
InChIKeyMCYUPMLWUGMYJD-UHFFFAOYSA-N
XLogP4.12
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 60525238) is 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide is CC(=O)Nc1nc(C(=O)N(C)CCCCCc2cc(-c3ccc(F)cc3)n[nH]2)cs1.
What is the InChIKey of 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is MCYUPMLWUGMYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O2S/c1-14(28)23-21-24-19(13-30-21)20(29)27(2)11-5-3-4-6-17-12-18(26-25-17)15-7-9-16(22)10-8-15/h7-10,12-13H,3-6,11H2,1-2H3,(H,25,26)(H,23,24,28).
What are the key properties of 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide?
2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 60525238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).