methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate

C27H31N5O8S — CID 134085049

IUPACmethyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)C(C(=O)NCc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C27H31N5O8S/c1-17-24(18(2)40-30-17)41(36,37)32-13-12-31(27(35)29-21-10-8-20(9-11-21)26(34)39-4)16-23(32)25(33)28-15-19-6-5-7-22(14-19)38-3/h5-11,14,23H,12-13,15-16H2,1-4H3,(H,28,33)(H,29,35)
InChIKeyOYKKETKHUZMXIA-UHFFFAOYSA-N
MW585.64 g/mol
LogP2.31
Rot. Bonds8

About methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate

methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate (PubChem CID 134085049) has the molecular formula C27H31N5O8S and a molecular weight of 585.64 g/mol. Its IUPAC name is methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
PubChem CID134085049
Molecular FormulaC27H31N5O8S
Molecular Weight585.64 g/mol
Exact Mass585.19
IUPAC Namemethyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)C(C(=O)NCc3cccc(OC)c3)C2)cc1
InChIInChI=1S/C27H31N5O8S/c1-17-24(18(2)40-30-17)41(36,37)32-13-12-31(27(35)29-21-10-8-20(9-11-21)26(34)39-4)16-23(32)25(33)28-15-19-6-5-7-22(14-19)38-3/h5-11,14,23H,12-13,15-16H2,1-4H3,(H,28,33)(H,29,35)
InChIKeyOYKKETKHUZMXIA-UHFFFAOYSA-N
XLogP2.31
TPSA160.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.64
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[4-(4-fluorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085045
methyl 4-[[4-(4-chlorophenyl)sulfonyl-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate
CID 134085101
3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-methylphenyl)piperazine-1,3-dicarboxamide
CID 134084963
3-N-benzyl-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1-N-(4-fluorophenyl)piperazine-1,3-dicarboxamide
CID 134085199
4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide
CID 134085217
methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 41024765
(2R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 40797674
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 53118704
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 4749468
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 17415195
propyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 18230480
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 91905862

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate (CID 134085049) is methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)C(C(=O)NCc3cccc(OC)c3)C2)cc1.
What is the InChIKey of methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate?
The InChIKey is OYKKETKHUZMXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O8S/c1-17-24(18(2)40-30-17)41(36,37)32-13-12-31(27(35)29-21-10-8-20(9-11-21)26(34)39-4)16-23(32)25(33)28-15-19-6-5-7-22(14-19)38-3/h5-11,14,23H,12-13,15-16H2,1-4H3,(H,28,33)(H,29,35).
What are the key properties of methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate?
methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate has a molecular weight of 585.64 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[(3-methoxyphenyl)methylcarbamoyl]piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 134085049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).