acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide

C15H22N4O5S2 — CID 171712833

IUPACacetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
SMILESCC(=O)O.CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1n1ccnc1-c1cnsc1
InChIInChI=1S/C13H18N4O3S2.C2H4O2/c1-16(2)22(18,19)9-11-6-20-7-12(11)17-4-3-14-13(17)10-5-15-21-8-10;1-2(3)4/h3-5,8,11-12H,6-7,9H2,1-2H3;1H3,(H,3,4)/t11-,12+;/m0./s1
InChIKeyFWBMTQZLLXWUHO-ZVWHLABXSA-N
MW402.50 g/mol
LogP1.18
Rot. Bonds5

About acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide

acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide (PubChem CID 171712833) has the molecular formula C15H22N4O5S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide.

Molecular Properties

Compound Nameacetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
PubChem CID171712833
Molecular FormulaC15H22N4O5S2
Molecular Weight402.50 g/mol
Exact Mass402.10
IUPAC Nameacetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
SMILESCC(=O)O.CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1n1ccnc1-c1cnsc1
InChIInChI=1S/C13H18N4O3S2.C2H4O2/c1-16(2)22(18,19)9-11-6-20-7-12(11)17-4-3-14-13(17)10-5-15-21-8-10;1-2(3)4/h3-5,8,11-12H,6-7,9H2,1-2H3;1H3,(H,3,4)/t11-,12+;/m0./s1
InChIKeyFWBMTQZLLXWUHO-ZVWHLABXSA-N
XLogP1.18
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-dimethyl-1-[(3R,4S)-4-[2-(1-methylimidazol-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166619691
1-[(3S,4S)-4-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 166599392
1-[(3S,4S)-4-[2-[4-(2-aminoethyl)phenyl]imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 165419444
N,N-dimethyl-1-[(3S,4S)-4-[2-(6-methyl-2-pyridinyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166622316
N,N-dimethyl-1-[(3R,4S)-4-[2-(2-phenylpyrazol-3-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166622045
N,N-dimethyl-1-[(3R,4S)-4-[2-(3-pyrazol-1-ylphenyl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171330235
1-[(3S,4S)-4-[2-(2-ethyl-5-methyl-1H-imidazol-4-yl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide
CID 165425656
N,N-dimethyl-1-[(3S,4S)-4-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 166599041
N,N-dimethyl-1-[(3S,4S)-4-[2-(8-methylquinolin-5-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171322527
N,N-dimethyl-1-[(3S,4S)-4-[2-(3-methyl-1-benzofuran-2-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide
CID 166623939
1-[(3R,4S)-4-[2-(5-fluoro-2-methylphenyl)imidazol-1-yl]oxolan-3-yl]-N,N-dimethylmethanesulfonamide;formic acid
CID 171325024
N,N-dimethyl-1-[(3R,4S)-4-[2-[3-(pyrazol-1-ylmethyl)phenyl]imidazol-1-yl]oxolan-3-yl]methanesulfonamide;formic acid
CID 171707684

Frequently Asked Questions

What is the IUPAC name of acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide?
The IUPAC name of acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide (CID 171712833) is acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide.
What is the SMILES notation for acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide?
The canonical SMILES for acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide is CC(=O)O.CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1n1ccnc1-c1cnsc1.
What is the InChIKey of acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide?
The InChIKey is FWBMTQZLLXWUHO-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H18N4O3S2.C2H4O2/c1-16(2)22(18,19)9-11-6-20-7-12(11)17-4-3-14-13(17)10-5-15-21-8-10;1-2(3)4/h3-5,8,11-12H,6-7,9H2,1-2H3;1H3,(H,3,4)/t11-,12+;/m0./s1.
What are the key properties of acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide?
acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide has a molecular weight of 402.50 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N,N-dimethyl-1-[(3S,4S)-4-[2-(1,2-thiazol-4-yl)imidazol-1-yl]oxolan-3-yl]methanesulfonamide is sourced from PubChem (CID 171712833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).