N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide

C19H24N8O2 — CID 127784082

IUPACN-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
SMILESCCc1ncc(NC(=O)N2CCCCCC2c2noc(-c3cnn(C)c3)n2)cn1
InChIInChI=1S/C19H24N8O2/c1-3-16-20-10-14(11-21-16)23-19(28)27-8-6-4-5-7-15(27)17-24-18(29-25-17)13-9-22-26(2)12-13/h9-12,15H,3-8H2,1-2H3,(H,23,28)
InChIKeyLXTRYXUUZQJWSN-UHFFFAOYSA-N
MW396.46 g/mol
LogP2.97
Rot. Bonds4

About N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide

N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide (PubChem CID 127784082) has the molecular formula C19H24N8O2 and a molecular weight of 396.46 g/mol. Its IUPAC name is N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
PubChem CID127784082
Molecular FormulaC19H24N8O2
Molecular Weight396.46 g/mol
Exact Mass396.20
IUPAC NameN-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
SMILESCCc1ncc(NC(=O)N2CCCCCC2c2noc(-c3cnn(C)c3)n2)cn1
InChIInChI=1S/C19H24N8O2/c1-3-16-20-10-14(11-21-16)23-19(28)27-8-6-4-5-7-15(27)17-24-18(29-25-17)13-9-22-26(2)12-13/h9-12,15H,3-8H2,1-2H3,(H,23,28)
InChIKeyLXTRYXUUZQJWSN-UHFFFAOYSA-N
XLogP2.97
TPSA114.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-ethylpyrazol-4-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide
CID 127785698
2-fluoro-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 166417392
(3-methylfuran-2-yl)-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 75475289
(2-methylfuran-3-yl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346030
(6-methoxy-2-pyridinyl)-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]methanone
CID 97346113
1-[2-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-2-(1-methylpyrazol-4-yl)ethanone
CID 75475127
2-(3-methoxyphenyl)-1-[(2R)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97346073
3-(5-fluoro-3-pyridinyl)-1-[2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]prop-2-en-1-one
CID 126772870
N-(5-chloro-2-pyridinyl)-3-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]morpholine-4-carboxamide
CID 127785689
(2R)-N-(2,6-dimethylphenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343637
(2R)-N-(4-cyanophenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343526
1-[(2S)-2-(5-phenyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-2-propylsulfonylethanone
CID 97345557

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide?
The IUPAC name of N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide (CID 127784082) is N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide.
What is the SMILES notation for N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide?
The canonical SMILES for N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide is CCc1ncc(NC(=O)N2CCCCCC2c2noc(-c3cnn(C)c3)n2)cn1.
What is the InChIKey of N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide?
The InChIKey is LXTRYXUUZQJWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N8O2/c1-3-16-20-10-14(11-21-16)23-19(28)27-8-6-4-5-7-15(27)17-24-18(29-25-17)13-9-22-26(2)12-13/h9-12,15H,3-8H2,1-2H3,(H,23,28).
What are the key properties of N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide?
N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide has a molecular weight of 396.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylpyrimidin-5-yl)-2-[5-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]azepane-1-carboxamide is sourced from PubChem (CID 127784082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).