2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide

C29H30FN5O2S — CID 45224350

IUPAC2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)N(C)C(C)c2nccs2)c(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C29H30FN5O2S/c1-20(28-31-14-19-38-28)33(2)29(36)22-12-13-24(21-8-4-7-11-26(21)37-3)32-27(22)35-17-15-34(16-18-35)25-10-6-5-9-23(25)30/h4-14,19-20H,15-18H2,1-3H3
InChIKeyLHPBFRIOKGHIPI-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.51
Rot. Bonds7

About 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide

2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide (PubChem CID 45224350) has the molecular formula C29H30FN5O2S and a molecular weight of 531.66 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
PubChem CID45224350
Molecular FormulaC29H30FN5O2S
Molecular Weight531.66 g/mol
Exact Mass531.21
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C(=O)N(C)C(C)c2nccs2)c(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C29H30FN5O2S/c1-20(28-31-14-19-38-28)33(2)29(36)22-12-13-24(21-8-4-7-11-26(21)37-3)32-27(22)35-17-15-34(16-18-35)25-10-6-5-9-23(25)30/h4-14,19-20H,15-18H2,1-3H3
InChIKeyLHPBFRIOKGHIPI-UHFFFAOYSA-N
XLogP5.51
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 45211746
[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
CID 45247656
2-[(2-fluorophenoxy)methyl]-N-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 42194089
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 134008379
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 22330805
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]ethanone
CID 56765768
6-(2-methoxyphenyl)pyridine-2,3-dicarboxylic acid
CID 10923717
4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-[(1R)-1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
CID 42171695
(2S)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 40932948
N-butan-2-yl-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidine-5-carboxamide
CID 42671328
N'-[(1R,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-N-[(2-methoxyphenyl)methyl]oxamide
CID 92665962
2-[1-[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]ethyl]-1,3-thiazole
CID 133476620

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide (CID 45224350) is 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide is COc1ccccc1-c1ccc(C(=O)N(C)C(C)c2nccs2)c(N2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide?
The InChIKey is LHPBFRIOKGHIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2S/c1-20(28-31-14-19-38-28)33(2)29(36)22-12-13-24(21-8-4-7-11-26(21)37-3)32-27(22)35-17-15-34(16-18-35)25-10-6-5-9-23(25)30/h4-14,19-20H,15-18H2,1-3H3.
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide?
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 45224350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).