N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine

C16H21N3O3S — CID 110651991

IUPACN-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1nnc(-c2ccccc2C)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O3S/c1-3-19(13-8-9-23(20,21)11-13)10-15-17-18-16(22-15)14-7-5-4-6-12(14)2/h4-7,13H,3,8-11H2,1-2H3
InChIKeySDNZULXQCUYMJX-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.05
Rot. Bonds5

About N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine

N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 110651991) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID110651991
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCCN(Cc1nnc(-c2ccccc2C)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H21N3O3S/c1-3-19(13-8-9-23(20,21)11-13)10-15-17-18-16(22-15)14-7-5-4-6-12(14)2/h4-7,13H,3,8-11H2,1-2H3
InChIKeySDNZULXQCUYMJX-UHFFFAOYSA-N
XLogP2.05
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

3-[[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-5-(2-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 9243033
N-butyl-1,1-dioxo-N-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]thiolan-3-amine
CID 78823744
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 7683099
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4-methyl-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9243099
N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxamide
CID 110391704
(3R)-N-[(2-chlorophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 129370050
N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
2-[(1,1-dioxothiolan-3-yl)-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
CID 60840065
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]acetamide
CID 110411840
(3S)-N-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 164634233
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 91843217

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine (CID 110651991) is N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine is CCN(Cc1nnc(-c2ccccc2C)o1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is SDNZULXQCUYMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-3-19(13-8-9-23(20,21)11-13)10-15-17-18-16(22-15)14-7-5-4-6-12(14)2/h4-7,13H,3,8-11H2,1-2H3.
What are the key properties of N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 335.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 110651991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).