1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one

C32H44N2O5S2Si — CID 58042533

IUPAC1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one
SMILESCC(C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1nnc(CC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)s1
InChIInChI=1S/C32H44N2O5S2Si/c1-30(2,3)42(25-14-10-8-11-15-25,26-16-12-9-13-17-26)39-23-31(4,5)29-34-33-28(40-29)22-27(35)32(6,7)41(36,37)24-18-20-38-21-19-24/h8-17,24H,18-23H2,1-7H3
InChIKeyXYQUTYQNBKRTSL-UHFFFAOYSA-N
MW628.93 g/mol
LogP4.88
Rot. Bonds11

About 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one

1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one (PubChem CID 58042533) has the molecular formula C32H44N2O5S2Si and a molecular weight of 628.93 g/mol. Its IUPAC name is 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one.

Molecular Properties

Compound Name1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one
PubChem CID58042533
Molecular FormulaC32H44N2O5S2Si
Molecular Weight628.93 g/mol
Exact Mass628.25
IUPAC Name1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one
SMILESCC(C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1nnc(CC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)s1
InChIInChI=1S/C32H44N2O5S2Si/c1-30(2,3)42(25-14-10-8-11-15-25,26-16-12-9-13-17-26)39-23-31(4,5)29-34-33-28(40-29)22-27(35)32(6,7)41(36,37)24-18-20-38-21-19-24/h8-17,24H,18-23H2,1-7H3
InChIKeyXYQUTYQNBKRTSL-UHFFFAOYSA-N
XLogP4.88
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.93
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one with MolForge

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Related Compounds

1-[4-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-thiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one
CID 58042654
tert-butyl-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]methoxy]-diphenylsilane
CID 102242282
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
(2R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 66663469
N-[3-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,2-oxazol-5-yl]-2-[(4-methoxycyclohexyl)methylsulfonyl]-2-methylpropanamide
CID 59268006
tert-butyl-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethoxy)-diphenylsilane
CID 102228442
tert-butyl-diphenyl-[(5-trimethylstannyl-1,3-thiazol-2-yl)methoxy]silane
CID 58641700
4-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolane-2-carboxylic acid
CID 155658327
(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 174251063
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-ol
CID 74035630
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
(3R,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4-methyloxolan-2-one
CID 11731767

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one?
The IUPAC name of 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one (CID 58042533) is 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one.
What is the SMILES notation for 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one?
The canonical SMILES for 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one is CC(C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1nnc(CC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)s1.
What is the InChIKey of 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one?
The InChIKey is XYQUTYQNBKRTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O5S2Si/c1-30(2,3)42(25-14-10-8-11-15-25,26-16-12-9-13-17-26)39-23-31(4,5)29-34-33-28(40-29)22-27(35)32(6,7)41(36,37)24-18-20-38-21-19-24/h8-17,24H,18-23H2,1-7H3.
What are the key properties of 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one?
1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one has a molecular weight of 628.93 g/mol, XLogP of 4.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]-3-methyl-3-(oxan-4-ylsulfonyl)butan-2-one is sourced from PubChem (CID 58042533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).