tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate

C38H44N4O6S — CID 10580447

IUPACtert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)sc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C38H44N4O6S/c1-26-31(40-36(49-26)41-20-22-42(23-21-41)37(45)48-38(2,3)4)19-24-47-29-17-15-27(16-18-29)25-33(35(44)46-5)39-32-14-10-9-13-30(32)34(43)28-11-7-6-8-12-28/h6-18,33,39H,19-25H2,1-5H3/t33-/m0/s1
InChIKeySXHPWELBZVVGDH-XIFFEERXSA-N
MW684.86 g/mol
LogP6.56
Rot. Bonds12

About tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 10580447) has the molecular formula C38H44N4O6S and a molecular weight of 684.86 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID10580447
Molecular FormulaC38H44N4O6S
Molecular Weight684.86 g/mol
Exact Mass684.30
IUPAC Nametert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)sc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C38H44N4O6S/c1-26-31(40-36(49-26)41-20-22-42(23-21-41)37(45)48-38(2,3)4)19-24-47-29-17-15-27(16-18-29)25-33(35(44)46-5)39-32-14-10-9-13-30(32)34(43)28-11-7-6-8-12-28/h6-18,33,39H,19-25H2,1-5H3/t33-/m0/s1
InChIKeySXHPWELBZVVGDH-XIFFEERXSA-N
XLogP6.56
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 70229751
2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid;ethane
CID 143761498
methyl 2-[2-(3-aminobenzoyl)anilino]-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 70227470
methyl 2-(2-benzoylanilino)-3-[4-[2-(benzylamino)ethoxy]phenyl]propanoate
CID 69128324
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
CID 10530907
methyl 2-(2-benzoylanilino)-3-[4-[2-[2-(cyclopropanecarbonyl)anilino]ethoxy]phenyl]propanoate
CID 69127541
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-phenylanilino)ethoxy]phenyl]propanoate
CID 69127076
methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(7-phenylheptanoylamino)ethoxy]phenyl]propanoate
CID 69127471
methyl 2-(2-benzoylanilino)-3-[4-[3-[2-(cyclopentanecarbonyl)anilino]propoxy]phenyl]propanoate
CID 69128332
methyl (2S)-3-[4-(2-benzo[b][1]benzazepin-11-ylethoxy)phenyl]-2-(2-benzoylanilino)propanoate
CID 10121358
methyl (2S)-2-(2-benzoylanilino)-3-[4-[3-[5-(2-fluorophenyl)pentanoylamino]propoxy]phenyl]propanoate
CID 69126571
tert-butyl 4-[4-(2-hydroxyethyl)-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 10711310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 10580447) is tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate is COC(=O)[C@H](Cc1ccc(OCCc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)sc2C)cc1)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is SXHPWELBZVVGDH-XIFFEERXSA-N. The full InChI is InChI=1S/C38H44N4O6S/c1-26-31(40-36(49-26)41-20-22-42(23-21-41)37(45)48-38(2,3)4)19-24-47-29-17-15-27(16-18-29)25-33(35(44)46-5)39-32-14-10-9-13-30(32)34(43)28-11-7-6-8-12-28/h6-18,33,39H,19-25H2,1-5H3/t33-/m0/s1.
What are the key properties of tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 684.86 g/mol, XLogP of 6.56, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[4-[(2S)-2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl]-5-methyl-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10580447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).