N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide

C37H42N2O5SSi — CID 175165367

IUPACN-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
SMILESCC(C)(C)[Si](OCCC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCS(=O)(=O)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H42N2O5SSi/c1-37(2,3)46(32-15-9-5-10-16-32,33-17-11-6-12-18-33)44-26-23-34(36(41)39-24-27-45(42,43)28-25-39)38-35(40)31-21-19-30(20-22-31)29-13-7-4-8-14-29/h4-22,34H,23-28H2,1-3H3,(H,38,40)
InChIKeyGQXNZCMNVBLERY-UHFFFAOYSA-N
MW654.91 g/mol
LogP4.68
Rot. Bonds10

About N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide

N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide (PubChem CID 175165367) has the molecular formula C37H42N2O5SSi and a molecular weight of 654.91 g/mol. Its IUPAC name is N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
PubChem CID175165367
Molecular FormulaC37H42N2O5SSi
Molecular Weight654.91 g/mol
Exact Mass654.26
IUPAC NameN-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
SMILESCC(C)(C)[Si](OCCC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCS(=O)(=O)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H42N2O5SSi/c1-37(2,3)46(32-15-9-5-10-16-32,33-17-11-6-12-18-33)44-26-23-34(36(41)39-24-27-45(42,43)28-25-39)38-35(40)31-21-19-30(20-22-31)29-13-7-4-8-14-29/h4-22,34H,23-28H2,1-3H3,(H,38,40)
InChIKeyGQXNZCMNVBLERY-UHFFFAOYSA-N
XLogP4.68
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.91
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-[tert-butyl(diphenyl)silyl]oxybutanoic acid;4-(benzenesulfonyl)benzoic acid;(2S)-2-[[4-(benzenesulfonyl)benzoyl]amino]-4-[tert-butyl(diphenyl)silyl]oxybutanoic acid;4-(benzenesulfonyl)benzoyl chloride;4-(benzenesulfonyl)-N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide;1,4-thiazinane 1,1-dioxide;thionyl dichloride
CID 157474558
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[(2S)-2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 129125103
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)-1-methylcyclopropyl]amino]-1-oxohexan-2-yl]-4-phenylbenzamide
CID 123495354
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122488448
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxy-1-oxopentan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 122488593
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 56533555
tert-butyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-fluorobutan-2-yl]carbamate
CID 172759932
methyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[[3-hydroxy-2-[[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoyl]amino]propanoyl]amino]propanoate
CID 174060190
N-[1-[tert-butyl(diphenyl)silyl]oxy-3-methylbutan-2-yl]-4-chlorobenzamide
CID 11134602
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-6-[[2-(4-fluorophenyl)cyclopropyl]amino]-1-oxohexan-2-yl]-4-(4-fluorophenyl)benzamide
CID 122488625
N-[(1S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-phenylpropyl]benzamide
CID 11341192
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488598

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide?
The IUPAC name of N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide (CID 175165367) is N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide?
The canonical SMILES for N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide is CC(C)(C)[Si](OCCC(NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N1CCS(=O)(=O)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide?
The InChIKey is GQXNZCMNVBLERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O5SSi/c1-37(2,3)46(32-15-9-5-10-16-32,33-17-11-6-12-18-33)44-26-23-34(36(41)39-24-27-45(42,43)28-25-39)38-35(40)31-21-19-30(20-22-31)29-13-7-4-8-14-29/h4-22,34H,23-28H2,1-3H3,(H,38,40).
What are the key properties of N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide?
N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide has a molecular weight of 654.91 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 175165367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).