N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide

C12H19N3O4S — CID 94025781

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCc1noc(CCCC(=O)NC[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H19N3O4S/c1-9-14-12(19-15-9)4-2-3-11(16)13-7-10-5-6-20(17,18)8-10/h10H,2-8H2,1H3,(H,13,16)/t10-/m1/s1
InChIKeyNKEHJXPTITZFOD-SNVBAGLBSA-N
MW301.37 g/mol
LogP0.25
Rot. Bonds6

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide (PubChem CID 94025781) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
PubChem CID94025781
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
SMILESCc1noc(CCCC(=O)NC[C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H19N3O4S/c1-9-14-12(19-15-9)4-2-3-11(16)13-7-10-5-6-20(17,18)8-10/h10H,2-8H2,1H3,(H,13,16)/t10-/m1/s1
InChIKeyNKEHJXPTITZFOD-SNVBAGLBSA-N
XLogP0.25
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 94025780
N-[(4-tert-butyl-1-hydroxycyclohexyl)methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 56786138
N-(2-amino-2-ethylbutyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 119643264
N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 94025784
N-(2-amino-2-ethylbutyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide;hydrochloride
CID 119643263
4-amino-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 103796132
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94020812
3-(methylamino)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 106416348
1-(3-hydroxyazetidin-1-yl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 71853002
4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119463876
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide
CID 119526971

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide (CID 94025781) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide is Cc1noc(CCCC(=O)NC[C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide?
The InChIKey is NKEHJXPTITZFOD-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9-14-12(19-15-9)4-2-3-11(16)13-7-10-5-6-20(17,18)8-10/h10H,2-8H2,1H3,(H,13,16)/t10-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide has a molecular weight of 301.37 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)butanamide is sourced from PubChem (CID 94025781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).