N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C26H25FN6O2S — CID 3855377

IUPACN-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1csc(C2CCN(C(=O)Nc3cc(-c4ccccc4)[nH]n3)CC2)n1
InChIInChI=1S/C26H25FN6O2S/c27-20-8-6-17(7-9-20)15-28-24(34)22-16-36-25(29-22)19-10-12-33(13-11-19)26(35)30-23-14-21(31-32-23)18-4-2-1-3-5-18/h1-9,14,16,19H,10-13,15H2,(H,28,34)(H2,30,31,32,35)
InChIKeyGJXNACQGQQILIR-UHFFFAOYSA-N
MW504.59 g/mol
LogP5.01
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3855377) has the molecular formula C26H25FN6O2S and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID3855377
Molecular FormulaC26H25FN6O2S
Molecular Weight504.59 g/mol
Exact Mass504.17
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1csc(C2CCN(C(=O)Nc3cc(-c4ccccc4)[nH]n3)CC2)n1
InChIInChI=1S/C26H25FN6O2S/c27-20-8-6-17(7-9-20)15-28-24(34)22-16-36-25(29-22)19-10-12-33(13-11-19)26(35)30-23-14-21(31-32-23)18-4-2-1-3-5-18/h1-9,14,16,19H,10-13,15H2,(H,28,34)(H2,30,31,32,35)
InChIKeyGJXNACQGQQILIR-UHFFFAOYSA-N
XLogP5.01
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3855377) is N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is O=C(NCc1ccc(F)cc1)c1csc(C2CCN(C(=O)Nc3cc(-c4ccccc4)[nH]n3)CC2)n1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GJXNACQGQQILIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2S/c27-20-8-6-17(7-9-20)15-28-24(34)22-16-36-25(29-22)19-10-12-33(13-11-19)26(35)30-23-14-21(31-32-23)18-4-2-1-3-5-18/h1-9,14,16,19H,10-13,15H2,(H,28,34)(H2,30,31,32,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?
N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[1-[(5-phenyl-1H-pyrazol-3-yl)carbamoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3855377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).