(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate

C33H37N5O6SSi — CID 173183411

IUPAC(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)C1CN(c2nc(C(=O)NCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)cs2)C1O[SiH](c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N5O6SSi/c1-33(2,3)27-20-37(30(27)44-46(25-10-6-4-7-11-25)26-12-8-5-9-13-26)31-36-28(22-45-31)29(39)34-18-19-35-32(40)43-21-23-14-16-24(17-15-23)38(41)42/h4-17,22,27,30,46H,18-21H2,1-3H3,(H,34,39)(H,35,40)
InChIKeyCPBWPVFDMUNJIQ-UHFFFAOYSA-N
MW659.84 g/mol
LogP4.07
Rot. Bonds12

About (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate

(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate (PubChem CID 173183411) has the molecular formula C33H37N5O6SSi and a molecular weight of 659.84 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
PubChem CID173183411
Molecular FormulaC33H37N5O6SSi
Molecular Weight659.84 g/mol
Exact Mass659.22
IUPAC Name(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate
SMILESCC(C)(C)C1CN(c2nc(C(=O)NCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)cs2)C1O[SiH](c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37N5O6SSi/c1-33(2,3)27-20-37(30(27)44-46(25-10-6-4-7-11-25)26-12-8-5-9-13-26)31-36-28(22-45-31)29(39)34-18-19-35-32(40)43-21-23-14-16-24(17-15-23)38(41)42/h4-17,22,27,30,46H,18-21H2,1-3H3,(H,34,39)(H,35,40)
InChIKeyCPBWPVFDMUNJIQ-UHFFFAOYSA-N
XLogP4.07
TPSA135.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.84
LogP ≤ 54.07
H-Bond Donors ≤ 52
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

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
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 (3R)-3-[[2-(2-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]pyrrolidine-1-carboxylate
CID 151683533
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 87884674
[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 22242994
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl 4-acetylsulfanyl-2-[2-[[(4-nitrophenyl)methoxycarbonylamino]methyl]-1,3-thiazol-4-yl]pyrrolidine-1-carboxylate
CID 19884072
(4-nitrophenyl)methyl N-(2-sulfanylethyl)carbamate
CID 3017625
(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
CID 70512466

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate (CID 173183411) is (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate is CC(C)(C)C1CN(c2nc(C(=O)NCCNC(=O)OCc3ccc([N+](=O)[O-])cc3)cs2)C1O[SiH](c1ccccc1)c1ccccc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
The InChIKey is CPBWPVFDMUNJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O6SSi/c1-33(2,3)27-20-37(30(27)44-46(25-10-6-4-7-11-25)26-12-8-5-9-13-26)31-36-28(22-45-31)29(39)34-18-19-35-32(40)43-21-23-14-16-24(17-15-23)38(41)42/h4-17,22,27,30,46H,18-21H2,1-3H3,(H,34,39)(H,35,40).
What are the key properties of (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate?
(4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate has a molecular weight of 659.84 g/mol, XLogP of 4.07, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[2-[[2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 173183411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).