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

C21H19ClN4O2S — CID 1048459

IUPAC2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1Cl
InChIInChI=1S/C21H19ClN4O2S/c22-19-17(3-1-9-23-19)20(27)24-15-5-7-16(8-6-15)25-10-12-26(13-11-25)21(28)18-4-2-14-29-18/h1-9,14H,10-13H2,(H,24,27)
InChIKeyMWDSWVMGORTFSJ-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.01
Rot. Bonds4

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

2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide (PubChem CID 1048459) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
PubChem CID1048459
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1Cl
InChIInChI=1S/C21H19ClN4O2S/c22-19-17(3-1-9-23-19)20(27)24-15-5-7-16(8-6-15)25-10-12-26(13-11-25)21(28)18-4-2-14-29-18/h1-9,14H,10-13H2,(H,24,27)
InChIKeyMWDSWVMGORTFSJ-UHFFFAOYSA-N
XLogP4.01
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide (CID 1048459) is 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1cccnc1Cl.
What is the InChIKey of 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is MWDSWVMGORTFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c22-19-17(3-1-9-23-19)20(27)24-15-5-7-16(8-6-15)25-10-12-26(13-11-25)21(28)18-4-2-14-29-18/h1-9,14H,10-13H2,(H,24,27).
What are the key properties of 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide?
2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 1048459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).