tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate

C25H27ClN4O7S — CID 142192715

IUPACtert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2ccc(N3CC(=O)OC(CNC(=O)c4ccc(Cl)s4)C3)cc2)C(=O)C1
InChIInChI=1S/C25H27ClN4O7S/c1-25(2,3)37-24(35)29-12-20(31)30(21(32)13-29)16-6-4-15(5-7-16)28-11-17(36-22(33)14-28)10-27-23(34)18-8-9-19(26)38-18/h4-9,17H,10-14H2,1-3H3,(H,27,34)
InChIKeyZZFZHBBOAFCWED-UHFFFAOYSA-N
MW563.03 g/mol
LogP2.67
Rot. Bonds5

About tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate

tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate (PubChem CID 142192715) has the molecular formula C25H27ClN4O7S and a molecular weight of 563.03 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate
PubChem CID142192715
Molecular FormulaC25H27ClN4O7S
Molecular Weight563.03 g/mol
Exact Mass562.13
IUPAC Nametert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(c2ccc(N3CC(=O)OC(CNC(=O)c4ccc(Cl)s4)C3)cc2)C(=O)C1
InChIInChI=1S/C25H27ClN4O7S/c1-25(2,3)37-24(35)29-12-20(31)30(21(32)13-29)16-6-4-15(5-7-16)28-11-17(36-22(33)14-28)10-27-23(34)18-8-9-19(26)38-18/h4-9,17H,10-14H2,1-3H3,(H,27,34)
InChIKeyZZFZHBBOAFCWED-UHFFFAOYSA-N
XLogP2.67
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.03
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[[(5S)-2-oxo-3-[4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10202260
5-chloro-N-[[(5S)-2-oxo-3-(4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 10158209
5-chloro-N-[[3-[4-(methoxyamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 142207900
tert-butyl (2R)-1-[4-[5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 90971762
5-chloro-N-[[(5S)-3-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 57496659
5-chloro-N-[[3-[4-(2-hydroxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 72539282
N-[[(5S)-3-[4-[(2Z)-2-(1-aminoethylidene)hydrazinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 172932964
5-chloro-N-[[3-(3-chloro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 21070740
5-chloro-N-[[(5S)-3-[3-fluoro-4-(2-methoxyethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 163521025
5-chloro-N-[[(5S)-3-[4-[3-(methylamino)propylamino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 59411228
5-chloro-N-[[2-oxo-3-[4-(2-oxo-1-pyridinyl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
CID 58618158
N-[[3-(4-amino-3-fluorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 90654078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate (CID 142192715) is tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(c2ccc(N3CC(=O)OC(CNC(=O)c4ccc(Cl)s4)C3)cc2)C(=O)C1.
What is the InChIKey of tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate?
The InChIKey is ZZFZHBBOAFCWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O7S/c1-25(2,3)37-24(35)29-12-20(31)30(21(32)13-29)16-6-4-15(5-7-16)28-11-17(36-22(33)14-28)10-27-23(34)18-8-9-19(26)38-18/h4-9,17H,10-14H2,1-3H3,(H,27,34).
What are the key properties of tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate?
tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate has a molecular weight of 563.03 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-6-oxomorpholin-4-yl]phenyl]-3,5-dioxopiperazine-1-carboxylate is sourced from PubChem (CID 142192715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).