tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate

C26H36N4O7S — CID 58393186

IUPACtert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)co2)C2CC2)c(C)c1
InChIInChI=1S/C26H36N4O7S/c1-17-13-20(35-6)14-18(2)23(17)38(33,34)30(19-7-8-19)15-22-27-21(16-36-22)24(31)28-9-11-29(12-10-28)25(32)37-26(3,4)5/h13-14,16,19H,7-12,15H2,1-6H3
InChIKeyLHVWCWMKTXPRHG-UHFFFAOYSA-N
MW548.66 g/mol
LogP3.35
Rot. Bonds7

About tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 58393186) has the molecular formula C26H36N4O7S and a molecular weight of 548.66 g/mol. Its IUPAC name is tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID58393186
Molecular FormulaC26H36N4O7S
Molecular Weight548.66 g/mol
Exact Mass548.23
IUPAC Nametert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)co2)C2CC2)c(C)c1
InChIInChI=1S/C26H36N4O7S/c1-17-13-20(35-6)14-18(2)23(17)38(33,34)30(19-7-8-19)15-22-27-21(16-36-22)24(31)28-9-11-29(12-10-28)25(32)37-26(3,4)5/h13-14,16,19H,7-12,15H2,1-6H3
InChIKeyLHVWCWMKTXPRHG-UHFFFAOYSA-N
XLogP3.35
TPSA122.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate (CID 58393186) is tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)co2)C2CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is LHVWCWMKTXPRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O7S/c1-17-13-20(35-6)14-18(2)23(17)38(33,34)30(19-7-8-19)15-22-27-21(16-36-22)24(31)28-9-11-29(12-10-28)25(32)37-26(3,4)5/h13-14,16,19H,7-12,15H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 548.66 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 58393186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).