tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate

C16H23N3O6S — CID 91435813

IUPACtert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(22)17-8-4-5-11-6-7-12(13(20)9-11)19-10-14(21)18-26(19,23)24/h6-7,9-10,18,20-21H,4-5,8H2,1-3H3,(H,17,22)
InChIKeyJJTDYYNSWZDVGW-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.86
Rot. Bonds5

About tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate

tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate (PubChem CID 91435813) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate
PubChem CID91435813
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Nametert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(22)17-8-4-5-11-6-7-12(13(20)9-11)19-10-14(21)18-26(19,23)24/h6-7,9-10,18,20-21H,4-5,8H2,1-3H3,(H,17,22)
InChIKeyJJTDYYNSWZDVGW-UHFFFAOYSA-N
XLogP1.86
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]ethyl]carbamate
CID 90737777
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
CID 90823212
N-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]ethanesulfonamide
CID 91205248
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
5-[2-hydroxy-4-(2-hydroxyhexyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90789763
5-[2-hydroxy-4-[2-(1,2,4-triazol-1-yl)ethyl]phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91302559
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
5-[4-[(3-chlorophenyl)methyl]-2-hydroxyphenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 123399069
5-[3-hydroxy-7-(3-phenylpropyl)naphthalen-2-yl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90763645
5-[2-hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 90895549
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate (CID 91435813) is tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate?
The InChIKey is JJTDYYNSWZDVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(22)17-8-4-5-11-6-7-12(13(20)9-11)19-10-14(21)18-26(19,23)24/h6-7,9-10,18,20-21H,4-5,8H2,1-3H3,(H,17,22).
What are the key properties of tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate?
tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate has a molecular weight of 385.44 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]propyl]carbamate is sourced from PubChem (CID 91435813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).