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

C29H42N4O7S — CID 67328832

IUPACtert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)NCCC3CCCN(C(=O)OC(C)(C)C)C3)co2)C2CC2)c(C)c1
InChIInChI=1S/C29H42N4O7S/c1-19-14-23(38-6)15-20(2)26(19)41(36,37)33(22-9-10-22)17-25-31-24(18-39-25)27(34)30-12-11-21-8-7-13-32(16-21)28(35)40-29(3,4)5/h14-15,18,21-22H,7-13,16-17H2,1-6H3,(H,30,34)
InChIKeyQJECLAMSGNIOEC-UHFFFAOYSA-N
MW590.74 g/mol
LogP4.42
Rot. Bonds10

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

tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 67328832) has the molecular formula C29H42N4O7S and a molecular weight of 590.74 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
PubChem CID67328832
Molecular FormulaC29H42N4O7S
Molecular Weight590.74 g/mol
Exact Mass590.28
IUPAC Nametert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)NCCC3CCCN(C(=O)OC(C)(C)C)C3)co2)C2CC2)c(C)c1
InChIInChI=1S/C29H42N4O7S/c1-19-14-23(38-6)15-20(2)26(19)41(36,37)33(22-9-10-22)17-25-31-24(18-39-25)27(34)30-12-11-21-8-7-13-32(16-21)28(35)40-29(3,4)5/h14-15,18,21-22H,7-13,16-17H2,1-6H3,(H,30,34)
InChIKeyQJECLAMSGNIOEC-UHFFFAOYSA-N
XLogP4.42
TPSA131.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 58393186
2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-(2-piperidin-3-ylethyl)-1,3-oxazole-4-carboxamide
CID 46175908
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
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
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
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-4-methoxy-2,6-dimethyl-N-[[4-[4-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 46175985
[1-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]-4-[(E)-2-pyridin-3-ylethenyl]piperidin-4-yl] 2,2,2-trifluoroacetate
CID 67330170
2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[4-[(3-hydroxyazetidin-1-yl)methyl]phenyl]methyl]-N-methyl-1,3-oxazole-4-carboxamide;2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-[[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]methyl]-N-methyl-1,3-oxazole-4-carboxamide
CID 87089605
2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 46176159
tert-butyl 3-[2-[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 111799539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate is COc1cc(C)c(S(=O)(=O)N(Cc2nc(C(=O)NCCC3CCCN(C(=O)OC(C)(C)C)C3)co2)C2CC2)c(C)c1.
What is the InChIKey of tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is QJECLAMSGNIOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O7S/c1-19-14-23(38-6)15-20(2)26(19)41(36,37)33(22-9-10-22)17-25-31-24(18-39-25)27(34)30-12-11-21-8-7-13-32(16-21)28(35)40-29(3,4)5/h14-15,18,21-22H,7-13,16-17H2,1-6H3,(H,30,34).
What are the key properties of tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 590.74 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67328832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).