tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

C28H33N3O4S — CID 123854729

IUPACtert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESC=C(OCC)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-6-33-20(2)25-24(21-12-14-23(15-13-21)34-22-10-8-7-9-11-22)29-26(36-25)30-16-18-31(19-17-30)27(32)35-28(3,4)5/h7-15H,2,6,16-19H2,1,3-5H3
InChIKeyGXTRBZLTXVPWAV-UHFFFAOYSA-N
MW507.66 g/mol
LogP6.67
Rot. Bonds7

About tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (PubChem CID 123854729) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
PubChem CID123854729
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Nametert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
SMILESC=C(OCC)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C28H33N3O4S/c1-6-33-20(2)25-24(21-12-14-23(15-13-21)34-22-10-8-7-9-11-22)29-26(36-25)30-16-18-31(19-17-30)27(32)35-28(3,4)5/h7-15H,2,6,16-19H2,1,3-5H3
InChIKeyGXTRBZLTXVPWAV-UHFFFAOYSA-N
XLogP6.67
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90440200
ethyl 2-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90440199
ethyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 90440188
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-(4-methylsulfonylphenyl)-1,3-thiazole-5-carboxylate
CID 90440203
tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
CID 144717600
tert-butyl 4-(5-phenylsulfanyl-1,3-thiazol-2-yl)piperazine-1-carboxylate
CID 67549444
ethyl 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 676265
ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 53418800
2-[4-(4-methoxyphenyl)piperazin-1-yl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 68909471
methyl 4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 51118404
2-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 90854958
tert-butyl 4-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 90150186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate (CID 123854729) is tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is C=C(OCC)c1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
The InChIKey is GXTRBZLTXVPWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-6-33-20(2)25-24(21-12-14-23(15-13-21)34-22-10-8-7-9-11-22)29-26(36-25)30-16-18-31(19-17-30)27(32)35-28(3,4)5/h7-15H,2,6,16-19H2,1,3-5H3.
What are the key properties of tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate has a molecular weight of 507.66 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(1-ethoxyethenyl)-4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 123854729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).