N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide

C13H21N3O6S2 — CID 113147345

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide
SMILESCc1cc(N(CCC(=O)N(C)C2CCS(=O)(=O)C2)S(C)(=O)=O)no1
InChIInChI=1S/C13H21N3O6S2/c1-10-8-12(14-22-10)16(23(3,18)19)6-4-13(17)15(2)11-5-7-24(20,21)9-11/h8,11H,4-7,9H2,1-3H3
InChIKeyMQPPPQYGJHBJMV-UHFFFAOYSA-N
MW379.46 g/mol
LogP-0.22
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide (PubChem CID 113147345) has the molecular formula C13H21N3O6S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide
PubChem CID113147345
Molecular FormulaC13H21N3O6S2
Molecular Weight379.46 g/mol
Exact Mass379.09
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide
SMILESCc1cc(N(CCC(=O)N(C)C2CCS(=O)(=O)C2)S(C)(=O)=O)no1
InChIInChI=1S/C13H21N3O6S2/c1-10-8-12(14-22-10)16(23(3,18)19)6-4-13(17)15(2)11-5-7-24(20,21)9-11/h8,11H,4-7,9H2,1-3H3
InChIKeyMQPPPQYGJHBJMV-UHFFFAOYSA-N
XLogP-0.22
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methyl-1,2-oxazol-3-yl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113147314
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[2-methylpropyl(methylsulfonyl)amino]propanamide
CID 113136861
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 109026846
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(N-methylsulfonylanilino)acetamide
CID 113153644
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methylsulfonyl(propyl)amino]acetamide
CID 113147502
N-[3-(dimethylamino)propyl]-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide
CID 113147313
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110413204
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[methylsulfonyl(pentyl)amino]acetamide
CID 113153415
3-(2,5-dimethylpyrrol-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110688958
3-(benzenesulfonyl)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 110294969
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide (CID 113147345) is N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide is Cc1cc(N(CCC(=O)N(C)C2CCS(=O)(=O)C2)S(C)(=O)=O)no1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide?
The InChIKey is MQPPPQYGJHBJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O6S2/c1-10-8-12(14-22-10)16(23(3,18)19)6-4-13(17)15(2)11-5-7-24(20,21)9-11/h8,11H,4-7,9H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide has a molecular weight of 379.46 g/mol, XLogP of -0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]propanamide is sourced from PubChem (CID 113147345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).