N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide

C18H27N5O2 — CID 75519025

IUPACN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
SMILESCc1noc(C)c1CNC(=O)N1CCCCCC1c1c(C)n[nH]c1C
InChIInChI=1S/C18H27N5O2/c1-11-15(14(4)25-22-11)10-19-18(24)23-9-7-5-6-8-16(23)17-12(2)20-21-13(17)3/h16H,5-10H2,1-4H3,(H,19,24)(H,20,21)
InChIKeyMQQPPPFHHIHBMT-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.46
Rot. Bonds3

About N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide (PubChem CID 75519025) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
PubChem CID75519025
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC NameN-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
SMILESCc1noc(C)c1CNC(=O)N1CCCCCC1c1c(C)n[nH]c1C
InChIInChI=1S/C18H27N5O2/c1-11-15(14(4)25-22-11)10-19-18(24)23-9-7-5-6-8-16(23)17-12(2)20-21-13(17)3/h16H,5-10H2,1-4H3,(H,19,24)(H,20,21)
InChIKeyMQQPPPFHHIHBMT-UHFFFAOYSA-N
XLogP3.46
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(oxolan-2-yl)ethyl]azepane-1-carboxamide
CID 75475872
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]azepane-1-carboxamide
CID 98574743
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-methylpropanoylamino)ethyl]azepane-1-carboxamide
CID 98574717
(2R)-2-cyclohexyl-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 97314346
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(3,3,3-trifluoropropyl)azepane-1-carboxamide
CID 99853243
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methylpyrimidin-4-yl)methyl]azepane-1-carboxamide
CID 75501107
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(2-methyloxolan-2-yl)methyl]azepane-1-carboxamide
CID 75501149
(2R)-N-[[3-(difluoromethoxy)phenyl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide
CID 99820945
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methoxyethyl)pyrrolidine-1-carboxamide
CID 97158372
(2R)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-propylpyrrolidine-1-carboxamide
CID 95052097
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 50808693
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]azepane-1-carboxamide
CID 99820987

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide?
The IUPAC name of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide (CID 75519025) is N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide.
What is the SMILES notation for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide?
The canonical SMILES for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide is Cc1noc(C)c1CNC(=O)N1CCCCCC1c1c(C)n[nH]c1C.
What is the InChIKey of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide?
The InChIKey is MQQPPPFHHIHBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-11-15(14(4)25-22-11)10-19-18(24)23-9-7-5-6-8-16(23)17-12(2)20-21-13(17)3/h16H,5-10H2,1-4H3,(H,19,24)(H,20,21).
What are the key properties of N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide?
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)azepane-1-carboxamide is sourced from PubChem (CID 75519025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).