5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide

C28H25FN4O2S — CID 56649999

IUPAC5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccsc2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C28H25FN4O2S/c29-24-6-1-20(2-7-24)18-32-12-14-33(15-13-32)28(35)22-5-10-26(30-17-22)27(34)31-25-8-3-21(4-9-25)23-11-16-36-19-23/h1-11,16-17,19H,12-15,18H2,(H,31,34)
InChIKeyBJRZKIVEUFLPAU-UHFFFAOYSA-N
MW500.60 g/mol
LogP5.16
Rot. Bonds6

About 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide

5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide (PubChem CID 56649999) has the molecular formula C28H25FN4O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide
PubChem CID56649999
Molecular FormulaC28H25FN4O2S
Molecular Weight500.60 g/mol
Exact Mass500.17
IUPAC Name5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide
SMILESO=C(Nc1ccc(-c2ccsc2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C28H25FN4O2S/c29-24-6-1-20(2-7-24)18-32-12-14-33(15-13-32)28(35)22-5-10-26(30-17-22)27(34)31-25-8-3-21(4-9-25)23-11-16-36-19-23/h1-11,16-17,19H,12-15,18H2,(H,31,34)
InChIKeyBJRZKIVEUFLPAU-UHFFFAOYSA-N
XLogP5.16
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide
CID 5236771
N-(5-((4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)carbamoyl)-2-methylphenyl)-5-(thiophen-2-yl)pyridine-3-carboxamide (6)
CID 42628503
N-(2-amino-5-(thiophen-2-yl)phenyl)nicotinamide
CID 44454416
Benzo[b]thiophen-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606339
ALP-POS-95f71980-23
CID 156906398
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486592
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486615
N-[1-[(3-fluoroanilino)carbonyl]-2-(3-pyridinyl)vinyl]-2-thiophenecarboxamide
CID 5370237
2-phenyl-N-[4-[8-(pyridin-3-ylmethyl)-6,7-dihydro-5H-thieno[2,3-b][1,4]diazepine-4-carbonyl]phenyl]benzamide
CID 10578460
N-(3,5-dimethylphenyl)-2-[[2-(methylcarbamoyl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23093837
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
CID 42606107
4-[3-Oxo-4-(2-pyridin-1-yl-ethyl)-3,4-dihydro-quinoxalin-2-ylamino]-N-thiophen-2-ylmethyl-benzamide
CID 44403171

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide (CID 56649999) is 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide is O=C(Nc1ccc(-c2ccsc2)cc1)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide?
The InChIKey is BJRZKIVEUFLPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2S/c29-24-6-1-20(2-7-24)18-32-12-14-33(15-13-32)28(35)22-5-10-26(30-17-22)27(34)31-25-8-3-21(4-9-25)23-11-16-36-19-23/h1-11,16-17,19H,12-15,18H2,(H,31,34).
What are the key properties of 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide?
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-(4-thiophen-3-ylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 56649999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).