N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide

C23H26N6O2S — CID 117085603

IUPACN-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1csc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C23H26N6O2S/c30-22(25-18-4-6-19(7-5-18)27-13-15-31-16-14-27)20-17-32-23(26-20)29-11-9-28(10-12-29)21-3-1-2-8-24-21/h1-8,17H,9-16H2,(H,25,30)
InChIKeyMHFPKDLHGYFPFJ-UHFFFAOYSA-N
MW450.57 g/mol
LogP2.95
Rot. Bonds5

About N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide

N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide (PubChem CID 117085603) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
PubChem CID117085603
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC NameN-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)cc1)c1csc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C23H26N6O2S/c30-22(25-18-4-6-19(7-5-18)27-13-15-31-16-14-27)20-17-32-23(26-20)29-11-9-28(10-12-29)21-3-1-2-8-24-21/h1-8,17H,9-16H2,(H,25,30)
InChIKeyMHFPKDLHGYFPFJ-UHFFFAOYSA-N
XLogP2.95
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazol-4-yl]ethanone
CID 64544015
N-[2-(4-hydroxypiperidin-1-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
CID 59332171
2-(azetidin-1-yl)-N-phenyl-1,3-thiazole-4-carboxamide
CID 151079036
2-(4-phenylpiperazin-1-yl)-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 53200928
N-(4-fluorophenyl)-2-(2-morpholin-4-yl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 53119213
N-(pyridin-3-ylmethyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide
CID 117080115
N-(4-cyanophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109216287
3-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984624
1,3-bis[(2-morpholin-4-yl-1,3-thiazole-4-carbonyl)amino]urea
CID 24574552
6-[[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 167811855
2-(aminomethyl)-N-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119839710
[2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
CID 53161116

Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide (CID 117085603) is N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc(N2CCOCC2)cc1)c1csc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is MHFPKDLHGYFPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c30-22(25-18-4-6-19(7-5-18)27-13-15-31-16-14-27)20-17-32-23(26-20)29-11-9-28(10-12-29)21-3-1-2-8-24-21/h1-8,17H,9-16H2,(H,25,30).
What are the key properties of N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide?
N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 117085603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).