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

C21H36N4O3 — CID 126800813

IUPACN-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide
SMILESCc1nc(CN2CCC(CNC(=O)N3CCCCCC3CCO)CC2)oc1C
InChIInChI=1S/C21H36N4O3/c1-16-17(2)28-20(23-16)15-24-11-7-18(8-12-24)14-22-21(27)25-10-5-3-4-6-19(25)9-13-26/h18-19,26H,3-15H2,1-2H3,(H,22,27)
InChIKeyKIZJPXIYXUIKSW-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.84
Rot. Bonds6

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

N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide (PubChem CID 126800813) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide
PubChem CID126800813
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide
SMILESCc1nc(CN2CCC(CNC(=O)N3CCCCCC3CCO)CC2)oc1C
InChIInChI=1S/C21H36N4O3/c1-16-17(2)28-20(23-16)15-24-11-7-18(8-12-24)14-22-21(27)25-10-5-3-4-6-19(25)9-13-26/h18-19,26H,3-15H2,1-2H3,(H,22,27)
InChIKeyKIZJPXIYXUIKSW-UHFFFAOYSA-N
XLogP2.84
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,2R)-2-amino-N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]cyclopentane-1-carboxamide
CID 124697126
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119884318
4-acetyl-N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 119159287
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-(1-hydroxybutan-2-yl)urea
CID 111117354
2-(cyclobutylmethyl)-1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808376
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 71879030
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,5-dimethylpyrrole-2-carboxamide
CID 56787262
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 136524951
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 122137114
2-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,4-diazepan-1-yl]-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 138038511
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 136519450
4-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methylamino]pyrimidine-5-carboxylic acid
CID 146134528

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide?
The IUPAC name of N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide (CID 126800813) is N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide.
What is the SMILES notation for N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide?
The canonical SMILES for N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide is Cc1nc(CN2CCC(CNC(=O)N3CCCCCC3CCO)CC2)oc1C.
What is the InChIKey of N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide?
The InChIKey is KIZJPXIYXUIKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-16-17(2)28-20(23-16)15-24-11-7-18(8-12-24)14-22-21(27)25-10-5-3-4-6-19(25)9-13-26/h18-19,26H,3-15H2,1-2H3,(H,22,27).
What are the key properties of N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide?
N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide has a molecular weight of 392.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-(2-hydroxyethyl)azepane-1-carboxamide is sourced from PubChem (CID 126800813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).