ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate

C21H28N4O5S — CID 87522731

IUPACethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate
SMILESCCOC(=O)N(NC(=O)Oc1cccc(CCc2csc(NC(C)=O)n2)c1)C(C)(C)C
InChIInChI=1S/C21H28N4O5S/c1-6-29-20(28)25(21(3,4)5)24-19(27)30-17-9-7-8-15(12-17)10-11-16-13-31-18(23-16)22-14(2)26/h7-9,12-13H,6,10-11H2,1-5H3,(H,24,27)(H,22,23,26)
InChIKeyUTGHHJSZTRWEJI-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.15
Rot. Bonds6

About ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate

ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate (PubChem CID 87522731) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate.

Molecular Properties

Compound Nameethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate
PubChem CID87522731
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Nameethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate
SMILESCCOC(=O)N(NC(=O)Oc1cccc(CCc2csc(NC(C)=O)n2)c1)C(C)(C)C
InChIInChI=1S/C21H28N4O5S/c1-6-29-20(28)25(21(3,4)5)24-19(27)30-17-9-7-8-15(12-17)10-11-16-13-31-18(23-16)22-14(2)26/h7-9,12-13H,6,10-11H2,1-5H3,(H,24,27)(H,22,23,26)
InChIKeyUTGHHJSZTRWEJI-UHFFFAOYSA-N
XLogP4.15
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 ≤ 54.15
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

tert-butyl N-[4-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]-N-(ethoxycarbonylamino)carbamate
CID 87522165
tert-butyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenyl]methylcarbamoylamino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87182917
[[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-(2,2,3,4,4-pentamethylpentan-3-yl)phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 173162018
ethyl 2-[2-[3-(3-methoxyphenyl)propanoylamino]-1,3-thiazol-4-yl]acetate
CID 24620243
ethyl [3-[(2-acetamido-1,3-thiazol-4-yl)methoxy]phenyl]methanesulfonate
CID 87522175
N-[4-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 41227905
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
N-[4-[2-[4-[2-[amino(carbamoyl)amino]ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide
CID 87182634
ethyl 2-[2-[[2-(3-ethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2062144
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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate?
The IUPAC name of ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate (CID 87522731) is ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate.
What is the SMILES notation for ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate?
The canonical SMILES for ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate is CCOC(=O)N(NC(=O)Oc1cccc(CCc2csc(NC(C)=O)n2)c1)C(C)(C)C.
What is the InChIKey of ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate?
The InChIKey is UTGHHJSZTRWEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-6-29-20(28)25(21(3,4)5)24-19(27)30-17-9-7-8-15(12-17)10-11-16-13-31-18(23-16)22-14(2)26/h7-9,12-13H,6,10-11H2,1-5H3,(H,24,27)(H,22,23,26).
What are the key properties of ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate?
ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate has a molecular weight of 448.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[3-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]phenoxy]carbonylamino]-N-tert-butylcarbamate is sourced from PubChem (CID 87522731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).