tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate

C21H28N4O5S — CID 87522165

IUPACtert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OC(C)(C)C)c1ccc(CCc2csc(NC(C)=O)n2)cc1
InChIInChI=1S/C21H28N4O5S/c1-6-29-19(27)24-25(20(28)30-21(3,4)5)17-11-8-15(9-12-17)7-10-16-13-31-18(23-16)22-14(2)26/h8-9,11-13H,6-7,10H2,1-5H3,(H,24,27)(H,22,23,26)
InChIKeyXWANPWNWHPVIGF-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.29
Rot. Bonds6

About tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate

tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate (PubChem CID 87522165) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate
PubChem CID87522165
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nametert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate
SMILESCCOC(=O)NN(C(=O)OC(C)(C)C)c1ccc(CCc2csc(NC(C)=O)n2)cc1
InChIInChI=1S/C21H28N4O5S/c1-6-29-19(27)24-25(20(28)30-21(3,4)5)17-11-8-15(9-12-17)7-10-16-13-31-18(23-16)22-14(2)26/h8-9,11-13H,6-7,10H2,1-5H3,(H,24,27)(H,22,23,26)
InChIKeyXWANPWNWHPVIGF-UHFFFAOYSA-N
XLogP4.29
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-[4-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate
CID 87522731
tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87182917
[4-[2-[4-amino-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]ethyl]-1,3-thiazol-2-yl]carbamic acid
CID 150807260
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634
[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 87182918
N-[4-[2-[4-[[amino(dimethylamino)methylidene]amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 71525142
O-methyl N-[2-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]ethyl]-N-aminocarbamothioate;hydroiodide
CID 87596945
N-[4-[2-[4-[2-(diaminomethylideneamino)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 59004582
N-[4-[2-[4-(2-hydrazinylideneethylamino)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87797084
N-[4-[2-[4-[(2-amino-2-hydrazinylideneethyl)amino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173210099
N-[4-[2-[4-[2-(aminohydrazinylidene)ethylamino]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87985696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate?
The IUPAC name of tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate (CID 87522165) is tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate is CCOC(=O)NN(C(=O)OC(C)(C)C)c1ccc(CCc2csc(NC(C)=O)n2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate?
The InChIKey is XWANPWNWHPVIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-6-29-19(27)24-25(20(28)30-21(3,4)5)17-11-8-15(9-12-17)7-10-16-13-31-18(23-16)22-14(2)26/h8-9,11-13H,6-7,10H2,1-5H3,(H,24,27)(H,22,23,26).
What are the key properties of tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate?
tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate has a molecular weight of 448.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate is sourced from PubChem (CID 87522165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).