tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate

C23H33N3O4S — CID 70891728

IUPACtert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate
SMILESCCN(CCC(C)c1nc(COc2ccc(NC(C)=O)cc2)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O4S/c1-7-26(22(28)30-23(4,5)6)13-12-16(2)21-25-19(15-31-21)14-29-20-10-8-18(9-11-20)24-17(3)27/h8-11,15-16H,7,12-14H2,1-6H3,(H,24,27)
InChIKeyIYOFNNUTTPNTQT-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.43
Rot. Bonds9

About tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate

tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate (PubChem CID 70891728) has the molecular formula C23H33N3O4S and a molecular weight of 447.60 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate
PubChem CID70891728
Molecular FormulaC23H33N3O4S
Molecular Weight447.60 g/mol
Exact Mass447.22
IUPAC Nametert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate
SMILESCCN(CCC(C)c1nc(COc2ccc(NC(C)=O)cc2)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H33N3O4S/c1-7-26(22(28)30-23(4,5)6)13-12-16(2)21-25-19(15-31-21)14-29-20-10-8-18(9-11-20)24-17(3)27/h8-11,15-16H,7,12-14H2,1-6H3,(H,24,27)
InChIKeyIYOFNNUTTPNTQT-UHFFFAOYSA-N
XLogP5.43
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate with MolForge

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Related Compounds

tert-butyl 4-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 25024137
tert-butyl N-[2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]ethyl]-N-ethylcarbamate
CID 111096921
tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate
CID 123891383
methyl N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]carbamate
CID 47077529
tert-butyl N-ethyl-N-(3-methyl-4-oxopentyl)carbamate
CID 142256576
tert-butyl N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-N-ethylcarbamate
CID 51135946
tert-butyl N-ethyl-N-[2-[1-(3-methylthiophen-2-yl)ethylamino]ethyl]carbamate
CID 103780690
tert-butyl N-ethyl-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 103716862
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
tert-butyl N-ethyl-N-[2-(methylamino)ethyl]carbamate
CID 89069873
5-[(2-propan-2-yl-1,3-thiazol-4-yl)methoxy]pyridine-2-carboxylic acid
CID 79793804
methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
CID 89026168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate (CID 70891728) is tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate is CCN(CCC(C)c1nc(COc2ccc(NC(C)=O)cc2)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate?
The InChIKey is IYOFNNUTTPNTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4S/c1-7-26(22(28)30-23(4,5)6)13-12-16(2)21-25-19(15-31-21)14-29-20-10-8-18(9-11-20)24-17(3)27/h8-11,15-16H,7,12-14H2,1-6H3,(H,24,27).
What are the key properties of tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate?
tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate has a molecular weight of 447.60 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[(4-acetamidophenoxy)methyl]-1,3-thiazol-2-yl]butyl]-N-ethylcarbamate is sourced from PubChem (CID 70891728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).