2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

C35H43N5O5SSi — CID 173231792

IUPAC2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)N(CCNOCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(C(C)(C)C)C2O[SiH](c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C35H43N5O5SSi/c1-25(2)38(21-20-36-44-23-26-16-18-27(19-17-26)40(42)43)32(41)31-24-46-34(37-31)39-22-30(35(3,4)5)33(39)45-47(28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-19,24-25,30,33,36,47H,20-23H2,1-5H3
InChIKeyKBRHGOIUUZVPAP-UHFFFAOYSA-N
MW673.91 g/mol
LogP4.99
Rot. Bonds14

About 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide

2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 173231792) has the molecular formula C35H43N5O5SSi and a molecular weight of 673.91 g/mol. Its IUPAC name is 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID173231792
Molecular FormulaC35H43N5O5SSi
Molecular Weight673.91 g/mol
Exact Mass673.28
IUPAC Name2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)N(CCNOCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(C(C)(C)C)C2O[SiH](c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C35H43N5O5SSi/c1-25(2)38(21-20-36-44-23-26-16-18-27(19-17-26)40(42)43)32(41)31-24-46-34(37-31)39-22-30(35(3,4)5)33(39)45-47(28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-19,24-25,30,33,36,47H,20-23H2,1-5H3
InChIKeyKBRHGOIUUZVPAP-UHFFFAOYSA-N
XLogP4.99
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
CID 173183411
2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carboxamide
CID 173183392
[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazol-4-yl]-piperidin-1-ylmethanone
CID 173183409
2-[(3S)-3-tert-butyl-2-diphenylsilyloxypyrrolidin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 173183457
(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate
CID 22243033
[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 22242994
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 87884674
(4-nitrophenyl)methyl (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 151683533
[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 90711972
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
N-[(4-nitrophenyl)methyl]-2-[2-(2-oxo-1,3-diazinan-1-yl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 86881423
2-[2-methylpropyl-[2-(4-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]acetic acid
CID 119193459

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (CID 173231792) is 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)N(CCNOCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(C(C)(C)C)C2O[SiH](c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is KBRHGOIUUZVPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N5O5SSi/c1-25(2)38(21-20-36-44-23-26-16-18-27(19-17-26)40(42)43)32(41)31-24-46-34(37-31)39-22-30(35(3,4)5)33(39)45-47(28-12-8-6-9-13-28)29-14-10-7-11-15-29/h6-19,24-25,30,33,36,47H,20-23H2,1-5H3.
What are the key properties of 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide?
2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 673.91 g/mol, XLogP of 4.99, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 173231792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).