5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride

C22H24ClFN4OS — CID 155532647

IUPAC5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESC=Cc1cnn(C)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.Cl
InChIInChI=1S/C22H23FN4OS.ClH/c1-3-14-12-25-27(2)21(14)19-7-8-20(29-19)22(28)26-18-13-24-10-9-17(18)15-5-4-6-16(23)11-15;/h3-8,11-12,17-18,24H,1,9-10,13H2,2H3,(H,26,28);1H/t17-,18+;/m0./s1
InChIKeyFTYNNUFDEUOXLP-CJRXIRLBSA-N
MW446.98 g/mol
LogP4.23
Rot. Bonds5

About 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride

5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (PubChem CID 155532647) has the molecular formula C22H24ClFN4OS and a molecular weight of 446.98 g/mol. Its IUPAC name is 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
PubChem CID155532647
Molecular FormulaC22H24ClFN4OS
Molecular Weight446.98 g/mol
Exact Mass446.13
IUPAC Name5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESC=Cc1cnn(C)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.Cl
InChIInChI=1S/C22H23FN4OS.ClH/c1-3-14-12-25-27(2)21(14)19-7-8-20(29-19)22(28)26-18-13-24-10-9-17(18)15-5-4-6-16(23)11-15;/h3-8,11-12,17-18,24H,1,9-10,13H2,2H3,(H,26,28);1H/t17-,18+;/m0./s1
InChIKeyFTYNNUFDEUOXLP-CJRXIRLBSA-N
XLogP4.23
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (CID 155532647) is 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is C=Cc1cnn(C)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.Cl.
What is the InChIKey of 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is FTYNNUFDEUOXLP-CJRXIRLBSA-N. The full InChI is InChI=1S/C22H23FN4OS.ClH/c1-3-14-12-25-27(2)21(14)19-7-8-20(29-19)22(28)26-18-13-24-10-9-17(18)15-5-4-6-16(23)11-15;/h3-8,11-12,17-18,24H,1,9-10,13H2,2H3,(H,26,28);1H/t17-,18+;/m0./s1.
What are the key properties of 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 155532647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).