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

C20H22ClFN4OS — CID 155518023

IUPACN-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C20H21FN4OS.ClH/c1-25-17(8-10-23-25)18-5-6-19(27-18)20(26)24-16-12-22-9-7-15(16)13-3-2-4-14(21)11-13;/h2-6,8,10-11,15-16,22H,7,9,12H2,1H3,(H,24,26);1H/t15-,16+;/m0./s1
InChIKeyIENROPXMFGQSCO-IDVLALEDSA-N
MW420.94 g/mol
LogP3.59
Rot. Bonds4

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

N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 155518023) has the molecular formula C20H22ClFN4OS and a molecular weight of 420.94 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride
PubChem CID155518023
Molecular FormulaC20H22ClFN4OS
Molecular Weight420.94 g/mol
Exact Mass420.12
IUPAC NameN-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride
SMILESCl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1
InChIInChI=1S/C20H21FN4OS.ClH/c1-25-17(8-10-23-25)18-5-6-19(27-18)20(26)24-16-12-22-9-7-15(16)13-3-2-4-14(21)11-13;/h2-6,8,10-11,15-16,22H,7,9,12H2,1H3,(H,24,26);1H/t15-,16+;/m0./s1
InChIKeyIENROPXMFGQSCO-IDVLALEDSA-N
XLogP3.59
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride (CID 155518023) is N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride is Cl.Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)s1.
What is the InChIKey of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride?
The InChIKey is IENROPXMFGQSCO-IDVLALEDSA-N. The full InChI is InChI=1S/C20H21FN4OS.ClH/c1-25-17(8-10-23-25)18-5-6-19(27-18)20(26)24-16-12-22-9-7-15(16)13-3-2-4-14(21)11-13;/h2-6,8,10-11,15-16,22H,7,9,12H2,1H3,(H,24,26);1H/t15-,16+;/m0./s1.
What are the key properties of N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride?
N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 155518023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).