N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide

C14H24N4O3S — CID 167955813

IUPACN-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
SMILESCC1(C)CC(N(Cc2nnc3n2CCOCC3)S(C)(=O)=O)C1
InChIInChI=1S/C14H24N4O3S/c1-14(2)8-11(9-14)18(22(3,19)20)10-13-16-15-12-4-6-21-7-5-17(12)13/h11H,4-10H2,1-3H3
InChIKeyQZDLZMLGRKGPEH-UHFFFAOYSA-N
MW328.44 g/mol
LogP0.80
Rot. Bonds4

About N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide

N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide (PubChem CID 167955813) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide.

Molecular Properties

Compound NameN-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
PubChem CID167955813
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC NameN-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
SMILESCC1(C)CC(N(Cc2nnc3n2CCOCC3)S(C)(=O)=O)C1
InChIInChI=1S/C14H24N4O3S/c1-14(2)8-11(9-14)18(22(3,19)20)10-13-16-15-12-4-6-21-7-5-17(12)13/h11H,4-10H2,1-3H3
InChIKeyQZDLZMLGRKGPEH-UHFFFAOYSA-N
XLogP0.80
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide with MolForge

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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
N-[(2-chloro-3-fluorophenyl)methyl]-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide
CID 138013741
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
3-[(4-chloro-3,3-dimethyl-2H-indol-1-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 138032089
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
1-(4-chloro-3-methoxyphenyl)-N-methyl-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanamine
CID 138012809
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
1-[(3-chlorophenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138015942
3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 166241815
1-[(3-propan-2-yloxyphenyl)methyl]-3-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)urea
CID 138016075
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-ylmethyl)morpholine
CID 163313897
4-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]thiazepin-3-ylmethyl)morpholine
CID 157017945

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide?
The IUPAC name of 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) is N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide.
What is the SMILES notation for N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide?
The canonical SMILES for N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide is CC1(C)CC(N(Cc2nnc3n2CCOCC3)S(C)(=O)=O)C1.
What is the InChIKey of N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide?
The InChIKey is QZDLZMLGRKGPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-14(2)8-11(9-14)18(22(3,19)20)10-13-16-15-12-4-6-21-7-5-17(12)13/h11H,4-10H2,1-3H3.
What are the key properties of N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide?
N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide has a molecular weight of 328.44 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylcyclobutyl)-N-(5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepin-3-ylmethyl)methanesulfonamide is sourced from PubChem (CID 167955813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).