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

C21H24ClFN4OS — CID 155565280

IUPAC5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESCc1cnn(C)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.Cl
InChIInChI=1S/C21H23FN4OS.ClH/c1-13-11-24-26(2)20(13)18-6-7-19(28-18)21(27)25-17-12-23-9-8-16(17)14-4-3-5-15(22)10-14;/h3-7,10-11,16-17,23H,8-9,12H2,1-2H3,(H,25,27);1H/t16-,17+;/m0./s1
InChIKeyVVCYZAVJEBBKQQ-MCJVGQIASA-N
MW434.97 g/mol
LogP3.89
Rot. Bonds4

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

5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (PubChem CID 155565280) has the molecular formula C21H24ClFN4OS and a molecular weight of 434.97 g/mol. Its IUPAC name is 5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
PubChem CID155565280
Molecular FormulaC21H24ClFN4OS
Molecular Weight434.97 g/mol
Exact Mass434.13
IUPAC Name5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
SMILESCc1cnn(C)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.Cl
InChIInChI=1S/C21H23FN4OS.ClH/c1-13-11-24-26(2)20(13)18-6-7-19(28-18)21(27)25-17-12-23-9-8-16(17)14-4-3-5-15(22)10-14;/h3-7,10-11,16-17,23H,8-9,12H2,1-2H3,(H,25,27);1H/t16-,17+;/m0./s1
InChIKeyVVCYZAVJEBBKQQ-MCJVGQIASA-N
XLogP3.89
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.97
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The IUPAC name of 5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride (CID 155565280) is 5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for 5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for 5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is Cc1cnn(C)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.Cl.
What is the InChIKey of 5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
The InChIKey is VVCYZAVJEBBKQQ-MCJVGQIASA-N. The full InChI is InChI=1S/C21H23FN4OS.ClH/c1-13-11-24-26(2)20(13)18-6-7-19(28-18)21(27)25-17-12-23-9-8-16(17)14-4-3-5-15(22)10-14;/h3-7,10-11,16-17,23H,8-9,12H2,1-2H3,(H,25,27);1H/t16-,17+;/m0./s1.
What are the key properties of 5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride?
5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride has a molecular weight of 434.97 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dimethylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 155565280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).