3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide

C13H16N2O3S2 — CID 78802171

IUPAC3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide
SMILESC=CCN(Cc1cccs1)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C13H16N2O3S2/c1-4-7-15(9-12-6-5-8-19-12)20(16,17)13-10(2)14-18-11(13)3/h4-6,8H,1,7,9H2,2-3H3
InChIKeyQJFOMUJLMCRVKW-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.73
Rot. Bonds6

About 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide (PubChem CID 78802171) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide
PubChem CID78802171
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide
SMILESC=CCN(Cc1cccs1)S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C13H16N2O3S2/c1-4-7-15(9-12-6-5-8-19-12)20(16,17)13-10(2)14-18-11(13)3/h4-6,8H,1,7,9H2,2-3H3
InChIKeyQJFOMUJLMCRVKW-UHFFFAOYSA-N
XLogP2.73
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 8002079
N-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 40754320
N-prop-2-enyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43018805
(2S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-N-ethyl-N-(thiophen-2-ylmethyl)propanamide
CID 55937345
2-[[sulfamoyl(thiophen-2-ylmethyl)amino]methyl]thiophene
CID 112684189
3,5-dimethyl-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]sulfonyl-1,2-oxazole
CID 17060357
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 47318835
N-ethyl-N-(thiophen-2-ylmethyl)methanesulfonamide
CID 60681457
4-(diethylsulfamoyl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)benzamide
CID 78801560
N-[2-(diethylamino)ethyl]-N-ethyl-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 3801195
N-ethyl-N-(2-hydroxyethyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 39350742
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)propanamide
CID 78806436

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide (CID 78802171) is 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide is C=CCN(Cc1cccs1)S(=O)(=O)c1c(C)noc1C.
What is the InChIKey of 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide?
The InChIKey is QJFOMUJLMCRVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-4-7-15(9-12-6-5-8-19-12)20(16,17)13-10(2)14-18-11(13)3/h4-6,8H,1,7,9H2,2-3H3.
What are the key properties of 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide has a molecular weight of 312.42 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 78802171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).