N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide

C48H49Cl2N9O4S — CID 158507878

IUPACN-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3cccnc3Cl)CC2)nc1.O=C(NCCc1cccc(Cl)c1)c1ccc(N2CCN(C(=O)c3cccs3)CC2)nc1
InChIInChI=1S/C25H26ClN5O2.C23H23ClN4O2S/c26-23-21(9-5-12-27-23)25(33)31-16-14-30(15-17-31)22-11-10-20(18-29-22)24(32)28-13-4-8-19-6-2-1-3-7-19;24-19-4-1-3-17(15-19)8-9-25-22(29)18-6-7-21(26-16-18)27-10-12-28(13-11-27)23(30)20-5-2-14-31-20/h1-3,5-7,9-12,18H,4,8,13-17H2,(H,28,32);1-7,14-16H,8-13H2,(H,25,29)
InChIKeyHKRJJBZBJLWQFB-UHFFFAOYSA-N
MW918.95 g/mol
LogP7.19
Rot. Bonds13

About N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide

N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide (PubChem CID 158507878) has the molecular formula C48H49Cl2N9O4S and a molecular weight of 918.95 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
PubChem CID158507878
Molecular FormulaC48H49Cl2N9O4S
Molecular Weight918.95 g/mol
Exact Mass917.30
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
SMILESO=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3cccnc3Cl)CC2)nc1.O=C(NCCc1cccc(Cl)c1)c1ccc(N2CCN(C(=O)c3cccs3)CC2)nc1
InChIInChI=1S/C25H26ClN5O2.C23H23ClN4O2S/c26-23-21(9-5-12-27-23)25(33)31-16-14-30(15-17-31)22-11-10-20(18-29-22)24(32)28-13-4-8-19-6-2-1-3-7-19;24-19-4-1-3-17(15-19)8-9-25-22(29)18-6-7-21(26-16-18)27-10-12-28(13-11-27)23(30)20-5-2-14-31-20/h1-3,5-7,9-12,18H,4,8,13-17H2,(H,28,32);1-7,14-16H,8-13H2,(H,25,29)
InChIKeyHKRJJBZBJLWQFB-UHFFFAOYSA-N
XLogP7.19
TPSA143.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.95
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
US9776991, Example 14
CID 118112517
2-[4-(2-Chloro-6-fluorobenzoyl)piperazin-1-YL]-N-[(thiophen-2-YL)methyl]pyridine-3-carboxamide
CID 46084279
2-[4-(2-Chloro-5-fluorobenzoyl)piperazin-1-YL]-N-[(thiophen-2-YL)methyl]pyridine-3-carboxamide
CID 46084400
2-[4-(4-Chloro-2-fluorobenzoyl)piperazin-1-YL]-N-[(thiophen-2-YL)methyl]pyridine-3-carboxamide
CID 46084331
2-[4-(3-Chlorobenzoyl)piperazin-1-YL]-N-[(thiophen-2-YL)methyl]pyridine-3-carboxamide
CID 46084274
2-[4-(3-Chlorothiophene-2-carbonyl)piperazin-1-YL]-N-[(thiophen-2-YL)methyl]pyridine-3-carboxamide
CID 46084278
2-{4-[5-(3-Chlorophenyl)thiophene-2-carbonyl]piperazin-1-YL}-N-[(thiophen-2-YL)methyl]pyridine-3-carboxamide
CID 46084586
N-(2-chloro-5-methylphenyl)-4-[3-(thiophen-2-ylmethylcarbamoyl)-2-pyridinyl]piperazine-1-carboxamide
CID 91634438
2,6-dichloro-4-methyl-N-[3-[4-[pyrazin-2-ylcarbamoyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]pyridine-3-carboxamide
CID 15942209
3-chloro-N-[4-chloro-2-(pyridin-2-ylcarbamoyl)phenyl]-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
CID 18376896
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[1-(thiophene-2-carbonyl)piperidin-4-yl]methylamino]benzamide
CID 21906644

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide (CID 158507878) is N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide is O=C(NCCCc1ccccc1)c1ccc(N2CCN(C(=O)c3cccnc3Cl)CC2)nc1.O=C(NCCc1cccc(Cl)c1)c1ccc(N2CCN(C(=O)c3cccs3)CC2)nc1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
The InChIKey is HKRJJBZBJLWQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O2.C23H23ClN4O2S/c26-23-21(9-5-12-27-23)25(33)31-16-14-30(15-17-31)22-11-10-20(18-29-22)24(32)28-13-4-8-19-6-2-1-3-7-19;24-19-4-1-3-17(15-19)8-9-25-22(29)18-6-7-21(26-16-18)27-10-12-28(13-11-27)23(30)20-5-2-14-31-20/h1-3,5-7,9-12,18H,4,8,13-17H2,(H,28,32);1-7,14-16H,8-13H2,(H,25,29).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide has a molecular weight of 918.95 g/mol, XLogP of 7.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-6-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide;6-[4-(2-chloropyridine-3-carbonyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 158507878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).