N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

C22H26N8O3 — CID 90600835

IUPACN-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC(=O)NCCOc1ccc(NC(=O)C2CCCN(c3cc(-n4cncn4)ncn3)C2)cc1
InChIInChI=1S/C22H26N8O3/c1-16(31)24-8-10-33-19-6-4-18(5-7-19)28-22(32)17-3-2-9-29(12-17)20-11-21(26-14-25-20)30-15-23-13-27-30/h4-7,11,13-15,17H,2-3,8-10,12H2,1H3,(H,24,31)(H,28,32)
InChIKeyYFAVNFCLYDHQGZ-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.43
Rot. Bonds8

About N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 90600835) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
PubChem CID90600835
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC NameN-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
SMILESCC(=O)NCCOc1ccc(NC(=O)C2CCCN(c3cc(-n4cncn4)ncn3)C2)cc1
InChIInChI=1S/C22H26N8O3/c1-16(31)24-8-10-33-19-6-4-18(5-7-19)28-22(32)17-3-2-9-29(12-17)20-11-21(26-14-25-20)30-15-23-13-27-30/h4-7,11,13-15,17H,2-3,8-10,12H2,1H3,(H,24,31)(H,28,32)
InChIKeyYFAVNFCLYDHQGZ-UHFFFAOYSA-N
XLogP1.43
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenoxyethyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 71810880
N-(4-methoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121168353
N-(3-bromophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600711
N-(2,6-dimethylphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600664
N-[2-(4-methoxyphenoxy)ethyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90520662
N-[4-(2-acetamidoethoxy)phenyl]-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 121071260
N-quinolin-6-yl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600858
N-(4-phenylmethoxyphenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]azetidine-3-carboxamide
CID 121018252
N-cyclopentyl-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600584
N-(4-fluoro-3-nitrophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90600702
1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 90600677
(3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 97428720

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The IUPAC name of N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 90600835) is N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is CC(=O)NCCOc1ccc(NC(=O)C2CCCN(c3cc(-n4cncn4)ncn3)C2)cc1.
What is the InChIKey of N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
The InChIKey is YFAVNFCLYDHQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-16(31)24-8-10-33-19-6-4-18(5-7-19)28-22(32)17-3-2-9-29(12-17)20-11-21(26-14-25-20)30-15-23-13-27-30/h4-7,11,13-15,17H,2-3,8-10,12H2,1H3,(H,24,31)(H,28,32).
What are the key properties of N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?
N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetamidoethoxy)phenyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 90600835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).