tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane

C19H30N2OSSi — CID 123255632

IUPACtert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc([C@@H]2CCCN3CCSN=C23)cc1
InChIInChI=1S/C19H30N2OSSi/c1-19(2,3)24(4,5)22-16-10-8-15(9-11-16)17-7-6-12-21-13-14-23-20-18(17)21/h8-11,17H,6-7,12-14H2,1-5H3/t17-/m0/s1
InChIKeyZHLGJQHTLNESMJ-KRWDZBQOSA-N
MW362.62 g/mol
LogP5.31
Rot. Bonds3

About tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane

tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane (PubChem CID 123255632) has the molecular formula C19H30N2OSSi and a molecular weight of 362.62 g/mol. Its IUPAC name is tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane
PubChem CID123255632
Molecular FormulaC19H30N2OSSi
Molecular Weight362.62 g/mol
Exact Mass362.18
IUPAC Nametert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc([C@@H]2CCCN3CCSN=C23)cc1
InChIInChI=1S/C19H30N2OSSi/c1-19(2,3)24(4,5)22-16-10-8-15(9-11-16)17-7-6-12-21-13-14-23-20-18(17)21/h8-11,17H,6-7,12-14H2,1-5H3/t17-/m0/s1
InChIKeyZHLGJQHTLNESMJ-KRWDZBQOSA-N
XLogP5.31
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.62
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane (CID 123255632) is tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccc([C@@H]2CCCN3CCSN=C23)cc1.
What is the InChIKey of tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane?
The InChIKey is ZHLGJQHTLNESMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H30N2OSSi/c1-19(2,3)24(4,5)22-16-10-8-15(9-11-16)17-7-6-12-21-13-14-23-20-18(17)21/h8-11,17H,6-7,12-14H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane?
tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane has a molecular weight of 362.62 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[(9S)-3,4,6,7,8,9-hexahydropyrido[2,1-c][1,2,4]thiadiazin-9-yl]phenoxy]-dimethylsilane is sourced from PubChem (CID 123255632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).