N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide

C20H21FN4OS — CID 99741100

IUPACN-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)s1
InChIInChI=1S/C20H21FN4OS/c1-13-4-9-18(27-13)20(26)22-16-3-2-10-25(12-16)19-11-17(23-24-19)14-5-7-15(21)8-6-14/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyHRIJBGRCNINMHD-INIZCTEOSA-N
MW384.48 g/mol
LogP3.98
Rot. Bonds4

About N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide

N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide (PubChem CID 99741100) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide
PubChem CID99741100
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC NameN-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)s1
InChIInChI=1S/C20H21FN4OS/c1-13-4-9-18(27-13)20(26)22-16-3-2-10-25(12-16)19-11-17(23-24-19)14-5-7-15(21)8-6-14/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)/t16-/m0/s1
InChIKeyHRIJBGRCNINMHD-INIZCTEOSA-N
XLogP3.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide (CID 99741100) is N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccc(F)cc4)[nH]n3)C2)s1.
What is the InChIKey of N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide?
The InChIKey is HRIJBGRCNINMHD-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-13-4-9-18(27-13)20(26)22-16-3-2-10-25(12-16)19-11-17(23-24-19)14-5-7-15(21)8-6-14/h4-9,11,16H,2-3,10,12H2,1H3,(H,22,26)(H,23,24)/t16-/m0/s1.
What are the key properties of N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide?
N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 99741100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).