tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate

C22H25IN2O5S — CID 144970931

IUPACtert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2nc3cc(OCCCOSI)ccc3o2)cc1
InChIInChI=1S/C22H25IN2O5S/c1-22(2,3)30-21(26)25(4)16-8-6-15(7-9-16)20-24-18-14-17(10-11-19(18)29-20)27-12-5-13-28-31-23/h6-11,14H,5,12-13H2,1-4H3
InChIKeyYCJGVWFTTOLMCS-UHFFFAOYSA-N
MW556.42 g/mol
LogP6.65
Rot. Bonds8

About tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate (PubChem CID 144970931) has the molecular formula C22H25IN2O5S and a molecular weight of 556.42 g/mol. Its IUPAC name is tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate
PubChem CID144970931
Molecular FormulaC22H25IN2O5S
Molecular Weight556.42 g/mol
Exact Mass556.05
IUPAC Nametert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccc(-c2nc3cc(OCCCOSI)ccc3o2)cc1
InChIInChI=1S/C22H25IN2O5S/c1-22(2,3)30-21(26)25(4)16-8-6-15(7-9-16)20-24-18-14-17(10-11-19(18)29-20)27-12-5-13-28-31-23/h6-11,14H,5,12-13H2,1-4H3
InChIKeyYCJGVWFTTOLMCS-UHFFFAOYSA-N
XLogP6.65
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[7-(2-hydroxyethoxy)quinoxalin-2-yl]phenyl]-N-methylcarbamate
CID 86714012
4-[5-(3-fluoropropoxy)-1,3-benzoxazol-2-yl]-N,N-dimethylaniline
CID 144970947
2-(4-hexoxyphenyl)-1,3-benzoxazole-5-carboxylic acid
CID 18690347
(2R)-1-[[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]oxy]-3-fluoropropan-2-ol
CID 122413452
tert-butyl N-[4-[7-(1,3-dibutoxypropan-2-yloxy)quinolin-2-yl]phenyl]-N-methylcarbamate
CID 118657084
2-(4-butoxyphenyl)-5-[[2-(4-butoxyphenyl)-1,3-benzoxazol-5-yl]sulfonyl]-1,3-benzoxazole
CID 135294656
tert-butyl N-(4-isoquinolin-3-ylphenyl)-N-methylcarbamate
CID 67301164
4-butoxy-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]benzamide
CID 23095104
N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-2,2,2-trifluoro-N-methylacetamide
CID 91676571
4-butoxy-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 3877415
octyl 2-(4-decoxyphenyl)-1,3-benzoxazole-5-carboxylate
CID 19795413
tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 90467664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate (CID 144970931) is tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccc(-c2nc3cc(OCCCOSI)ccc3o2)cc1.
What is the InChIKey of tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate?
The InChIKey is YCJGVWFTTOLMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN2O5S/c1-22(2,3)30-21(26)25(4)16-8-6-15(7-9-16)20-24-18-14-17(10-11-19(18)29-20)27-12-5-13-28-31-23/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate has a molecular weight of 556.42 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-(3-iodosulfanyloxypropoxy)-1,3-benzoxazol-2-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 144970931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).