N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide

C25H31ClN6O3 — CID 56952998

IUPACN-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCN3CCOCC3)cn2)c1=O
InChIInChI=1S/C25H31ClN6O3/c1-25(2,3)28-22(33)17-31-23(19-5-4-6-20(26)15-19)29-32(24(31)34)21-8-7-18(16-27-21)9-10-30-11-13-35-14-12-30/h4-8,15-16H,9-14,17H2,1-3H3,(H,28,33)
InChIKeyXASGYKSHMPOWTB-UHFFFAOYSA-N
MW499.02 g/mol
LogP2.54
Rot. Bonds7

About N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide

N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide (PubChem CID 56952998) has the molecular formula C25H31ClN6O3 and a molecular weight of 499.02 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide
PubChem CID56952998
Molecular FormulaC25H31ClN6O3
Molecular Weight499.02 g/mol
Exact Mass498.21
IUPAC NameN-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCN3CCOCC3)cn2)c1=O
InChIInChI=1S/C25H31ClN6O3/c1-25(2,3)28-22(33)17-31-23(19-5-4-6-20(26)15-19)29-32(24(31)34)21-8-7-18(16-27-21)9-10-30-11-13-35-14-12-30/h4-8,15-16H,9-14,17H2,1-3H3,(H,28,33)
InChIKeyXASGYKSHMPOWTB-UHFFFAOYSA-N
XLogP2.54
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butyl-2-[4-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-3-yl]acetamide
CID 90370534
2-[3-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-4-yl]-N-cyclobutylacetamide
CID 56952399
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-3-one
CID 161345670
5-(3-chlorophenyl)-2-[5-(2-hydroxyethyl)-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 149019882
5-(3-chloro-4-fluorophenyl)-4-(4-methyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 162139024
2-[3-(4-fluoro-3-methoxyphenyl)-1-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]-N-propan-2-ylacetamide
CID 56952501
4-(3-chlorophenyl)-5-(4,4-dimethyl-2-oxopentyl)-2-[4-(2-morpholin-4-ylethyl)phenyl]-1,2,4-triazol-3-one
CID 161307799
5-(3-chloro-4-fluorophenyl)-2-[5-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]-2-pyridinyl]-4-(4-methyl-2-oxopentyl)-1,2,4-triazol-3-one
CID 157394979
2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-5-oxo-1,2,4-triazol-3-yl]-N-propan-2-ylacetamide
CID 86581452
2-[4-(3-chlorophenyl)-1-[4-(2-morpholin-4-ylethyl)phenyl]-2,5-dioxopyrrol-3-yl]-N-propan-2-ylacetamide
CID 71555436
2-[2-(3-chlorophenyl)-6-(3-morpholin-4-ylpropoxy)-4-oxoquinazolin-3-yl]-N-ethylacetamide
CID 53319604
(E)-3-(3-chlorophenyl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]prop-2-enamide
CID 24613264

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide (CID 56952998) is N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide is CC(C)(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCN3CCOCC3)cn2)c1=O.
What is the InChIKey of N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide?
The InChIKey is XASGYKSHMPOWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6O3/c1-25(2,3)28-22(33)17-31-23(19-5-4-6-20(26)15-19)29-32(24(31)34)21-8-7-18(16-27-21)9-10-30-11-13-35-14-12-30/h4-8,15-16H,9-14,17H2,1-3H3,(H,28,33).
What are the key properties of N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide?
N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide has a molecular weight of 499.02 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-(3-chlorophenyl)-1-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-5-oxo-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 56952998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).