tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

C28H33ClN4O4S — CID 58075152

IUPACtert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(CN(C(=O)c2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)s2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H33ClN4O4S/c1-28(2,3)37-27(35)32-15-13-21(14-16-32)31-26-30-17-24(38-26)25(34)33(22-9-7-20(29)8-10-22)18-19-5-11-23(36-4)12-6-19/h5-12,17,21H,13-16,18H2,1-4H3,(H,30,31)
InChIKeyHFVZYWKUIDSZGX-UHFFFAOYSA-N
MW557.12 g/mol
LogP6.46
Rot. Bonds7

About tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 58075152) has the molecular formula C28H33ClN4O4S and a molecular weight of 557.12 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID58075152
Molecular FormulaC28H33ClN4O4S
Molecular Weight557.12 g/mol
Exact Mass556.19
IUPAC Nametert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(CN(C(=O)c2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)s2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H33ClN4O4S/c1-28(2,3)37-27(35)32-15-13-21(14-16-32)31-26-30-17-24(38-26)25(34)33(22-9-7-20(29)8-10-22)18-19-5-11-23(36-4)12-6-19/h5-12,17,21H,13-16,18H2,1-4H3,(H,30,31)
InChIKeyHFVZYWKUIDSZGX-UHFFFAOYSA-N
XLogP6.46
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.12
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
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tert-butyl 4-[3-(4-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
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tert-butyl 4-[2-(4-chlorophenyl)ethylamino]piperidine-1-carboxylate
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tert-butyl 4-[2-[bis[(4-methoxyphenyl)methyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
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CID 158001068
CID 158001068
tert-butyl 4-[(4-chlorophenoxy)carbonylamino]piperidine-1-carboxylate
CID 127548323
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
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tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
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tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate (CID 58075152) is tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is COc1ccc(CN(C(=O)c2cnc(NC3CCN(C(=O)OC(C)(C)C)CC3)s2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is HFVZYWKUIDSZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O4S/c1-28(2,3)37-27(35)32-15-13-21(14-16-32)31-26-30-17-24(38-26)25(34)33(22-9-7-20(29)8-10-22)18-19-5-11-23(36-4)12-6-19/h5-12,17,21H,13-16,18H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 557.12 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58075152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).