N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide

C16H22N4O3 — CID 138012988

IUPACN-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
SMILESCc1ccc(CCC(=O)N(C)Cc2nnc3n2CCOCC3)o1
InChIInChI=1S/C16H22N4O3/c1-12-3-4-13(23-12)5-6-16(21)19(2)11-15-18-17-14-7-9-22-10-8-20(14)15/h3-4H,5-11H2,1-2H3
InChIKeyIDOWMNUWZQQVTH-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.34
Rot. Bonds5

About N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide

N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide (PubChem CID 138012988) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide.

Molecular Properties

Compound NameN-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
PubChem CID138012988
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC NameN-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
SMILESCc1ccc(CCC(=O)N(C)Cc2nnc3n2CCOCC3)o1
InChIInChI=1S/C16H22N4O3/c1-12-3-4-13(23-12)5-6-16(21)19(2)11-15-18-17-14-7-9-22-10-8-20(14)15/h3-4H,5-11H2,1-2H3
InChIKeyIDOWMNUWZQQVTH-UHFFFAOYSA-N
XLogP1.34
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-dimethyl-1-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-yl)methanamine
CID 157016475
2-(4-chlorophenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide
CID 138012981
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3-[(2S)-oxolan-2-yl]propanamide
CID 95125519
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-hydroxy-N-methylpentanamide
CID 79204891
N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
CID 167955813
3-(4-ethylphenyl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]propanamide
CID 78794973
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-piperazin-1-ylpropanamide
CID 115171782
4-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylbenzamide
CID 60962505
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3-piperidin-4-ylpropanamide
CID 62211102
methyl-[(5-methylfuran-2-yl)methyl]carbamothioic S-acid
CID 115170193
3-(furan-2-yl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 134013135
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)amino]propan-1-one
CID 138012900

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide?
The IUPAC name of N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide (CID 138012988) is N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide.
What is the SMILES notation for N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide?
The canonical SMILES for N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide is Cc1ccc(CCC(=O)N(C)Cc2nnc3n2CCOCC3)o1.
What is the InChIKey of N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide?
The InChIKey is IDOWMNUWZQQVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-12-3-4-13(23-12)5-6-16(21)19(2)11-15-18-17-14-7-9-22-10-8-20(14)15/h3-4H,5-11H2,1-2H3.
What are the key properties of N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide?
N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide has a molecular weight of 318.38 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(5-methylfuran-2-yl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)propanamide is sourced from PubChem (CID 138012988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).