tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate

C20H26N4O6S — CID 87522981

IUPACtert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate
SMILESCCc1cc(OCc2csc(NC(C)=O)n2)ccc1OC(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O6S/c1-6-13-9-15(28-10-14-11-31-17(22-14)21-12(2)25)7-8-16(13)29-18(26)23-24-19(27)30-20(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,23,26)(H,24,27)(H,21,22,25)
InChIKeyXSHVVUZTJBQHPD-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate

tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate (PubChem CID 87522981) has the molecular formula C20H26N4O6S and a molecular weight of 450.52 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate
PubChem CID87522981
Molecular FormulaC20H26N4O6S
Molecular Weight450.52 g/mol
Exact Mass450.16
IUPAC Nametert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate
SMILESCCc1cc(OCc2csc(NC(C)=O)n2)ccc1OC(=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O6S/c1-6-13-9-15(28-10-14-11-31-17(22-14)21-12(2)25)7-8-16(13)29-18(26)23-24-19(27)30-20(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,23,26)(H,24,27)(H,21,22,25)
InChIKeyXSHVVUZTJBQHPD-UHFFFAOYSA-N
XLogP3.77
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate?
The IUPAC name of tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate (CID 87522981) is tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate is CCc1cc(OCc2csc(NC(C)=O)n2)ccc1OC(=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate?
The InChIKey is XSHVVUZTJBQHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6S/c1-6-13-9-15(28-10-14-11-31-17(22-14)21-12(2)25)7-8-16(13)29-18(26)23-24-19(27)30-20(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,23,26)(H,24,27)(H,21,22,25).
What are the key properties of tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate?
tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate has a molecular weight of 450.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(2-acetamido-1,3-thiazol-4-yl)methoxy]-2-ethylphenoxy]carbonylamino]carbamate is sourced from PubChem (CID 87522981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).