tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate

C17H26N2O3S — CID 142830515

IUPACtert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate
SMILESCC(C)N(CCOc1ccc(N2CS2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3S/c1-13(2)18(16(20)22-17(3,4)5)10-11-21-15-8-6-14(7-9-15)19-12-23-19/h6-9,13H,10-12H2,1-5H3
InChIKeyOZCWEXOLKHXELO-UHFFFAOYSA-N
MW338.47 g/mol
LogP4.14
Rot. Bonds6

About tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate

tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate (PubChem CID 142830515) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate
PubChem CID142830515
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Nametert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate
SMILESCC(C)N(CCOc1ccc(N2CS2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3S/c1-13(2)18(16(20)22-17(3,4)5)10-11-21-15-8-6-14(7-9-15)19-12-23-19/h6-9,13H,10-12H2,1-5H3
InChIKeyOZCWEXOLKHXELO-UHFFFAOYSA-N
XLogP4.14
TPSA41.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-isothiocyanatophenoxy)ethyl]-N-propan-2-ylcarbamate
CID 86590645
tert-butyl N-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamate
CID 58790256
5-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethoxy]benzoic acid
CID 175661863
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
tert-butyl N-[2-(4-aminophenoxy)ethyl]-N-(4-aminophenyl)carbamate
CID 142449240
[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate
CID 54266870
tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 167614379
tert-butyl N-[2-[(3-amino-5-bromo-2-pyridinyl)oxy]ethyl]-N-propan-2-ylcarbamate
CID 146211547
tert-butyl N-ethyl-N-[1-[4-(thiaziridin-2-yl)phenyl]pyrrolidin-3-yl]carbamate
CID 143125201
tert-butyl N-methyl-N-[2-[4-[3-(trifluoromethyl)diaziridin-3-yl]phenoxy]ethyl]carbamate
CID 166148008
tert-butyl N-(3-oxopropyl)-N-propan-2-ylcarbamate
CID 105468762
tert-butyl N-(oxiran-2-yl)-N-(2-phenoxyethyl)carbamate
CID 87532923

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate (CID 142830515) is tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate is CC(C)N(CCOc1ccc(N2CS2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate?
The InChIKey is OZCWEXOLKHXELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-13(2)18(16(20)22-17(3,4)5)10-11-21-15-8-6-14(7-9-15)19-12-23-19/h6-9,13H,10-12H2,1-5H3.
What are the key properties of tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate?
tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate has a molecular weight of 338.47 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-propan-2-yl-N-[2-[4-(thiaziridin-2-yl)phenoxy]ethyl]carbamate is sourced from PubChem (CID 142830515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).