[1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

C20H26N4O7S — CID 143943582

IUPAC[1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCOc1cc(C)c(S(=O)(=O)NCc2nc(C(=O)N3CCC(N(C)C(=O)O)C3)co2)c(C)c1
InChIInChI=1S/C20H26N4O7S/c1-12-7-15(30-4)8-13(2)18(12)32(28,29)21-9-17-22-16(11-31-17)19(25)24-6-5-14(10-24)23(3)20(26)27/h7-8,11,14,21H,5-6,9-10H2,1-4H3,(H,26,27)
InChIKeyZISWGDFDDMAKFW-UHFFFAOYSA-N
MW466.52 g/mol
LogP1.60
Rot. Bonds7

About [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

[1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 143943582) has the molecular formula C20H26N4O7S and a molecular weight of 466.52 g/mol. Its IUPAC name is [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID143943582
Molecular FormulaC20H26N4O7S
Molecular Weight466.52 g/mol
Exact Mass466.15
IUPAC Name[1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCOc1cc(C)c(S(=O)(=O)NCc2nc(C(=O)N3CCC(N(C)C(=O)O)C3)co2)c(C)c1
InChIInChI=1S/C20H26N4O7S/c1-12-7-15(30-4)8-13(2)18(12)32(28,29)21-9-17-22-16(11-31-17)19(25)24-6-5-14(10-24)23(3)20(26)27/h7-8,11,14,21H,5-6,9-10H2,1-4H3,(H,26,27)
InChIKeyZISWGDFDDMAKFW-UHFFFAOYSA-N
XLogP1.60
TPSA142.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methoxy-2,6-dimethyl-N-[[4-[3-(methylamino)pyrrolidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide
CID 143943502
tert-butyl N-[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58393273
tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 58393186
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]benzenesulfonamide
CID 58393246
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide
CID 58393405
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67329402
[2-[(cyclopropylamino)methyl]-1,3-oxazol-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol
CID 143943446
N-cyclopropyl-N-[[4-[4-[(6-fluoro-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 46175992
N-cyclopropyl-N-[[4-[4-hydroxy-4-(2-pyridin-4-ylethenyl)piperidine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67330154
tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
CID 67328832
ethyl (3S)-1-[2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 93145164
N-ethyl-N-[(3R)-1-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 95205357

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 143943582) is [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is COc1cc(C)c(S(=O)(=O)NCc2nc(C(=O)N3CCC(N(C)C(=O)O)C3)co2)c(C)c1.
What is the InChIKey of [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is ZISWGDFDDMAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O7S/c1-12-7-15(30-4)8-13(2)18(12)32(28,29)21-9-17-22-16(11-31-17)19(25)24-6-5-14(10-24)23(3)20(26)27/h7-8,11,14,21H,5-6,9-10H2,1-4H3,(H,26,27).
What are the key properties of [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
[1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 466.52 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 143943582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).