N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide

C21H20N4O2S — CID 1289155

IUPACN-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1
InChIInChI=1S/C21H20N4O2S/c26-20(16-3-1-9-22-15-16)23-17-5-7-18(8-6-17)24-10-12-25(13-11-24)21(27)19-4-2-14-28-19/h1-9,14-15H,10-13H2,(H,23,26)
InChIKeyZYIOUMZGAPJVCB-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.36
Rot. Bonds4

About N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide

N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 1289155) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
PubChem CID1289155
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1
InChIInChI=1S/C21H20N4O2S/c26-20(16-3-1-9-22-15-16)23-17-5-7-18(8-6-17)24-10-12-25(13-11-24)21(27)19-4-2-14-28-19/h1-9,14-15H,10-13H2,(H,23,26)
InChIKeyZYIOUMZGAPJVCB-UHFFFAOYSA-N
XLogP3.36
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide (CID 1289155) is N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1.
What is the InChIKey of N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is ZYIOUMZGAPJVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c26-20(16-3-1-9-22-15-16)23-17-5-7-18(8-6-17)24-10-12-25(13-11-24)21(27)19-4-2-14-28-19/h1-9,14-15H,10-13H2,(H,23,26).
What are the key properties of N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 1289155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).