tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen

C27H39N3O3S2 — CID 143964670

IUPACtert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen
SMILESCC(C)(C)OC(=O)Nc1nnc(C(C)(C)COS(c2ccccc2)(c2ccccc2)C(C)(C)C)s1.[H][H]
InChIInChI=1S/C27H37N3O3S2.H2/c1-25(2,3)33-24(31)28-23-30-29-22(34-23)27(7,8)19-32-35(26(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21;/h9-18H,19H2,1-8H3,(H,28,30,31);1H
InChIKeyZGJQTDUGZHTTPM-UHFFFAOYSA-N
MW517.76 g/mol
LogP8.06
Rot. Bonds7

About tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen

tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen (PubChem CID 143964670) has the molecular formula C27H39N3O3S2 and a molecular weight of 517.76 g/mol. Its IUPAC name is tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen
PubChem CID143964670
Molecular FormulaC27H39N3O3S2
Molecular Weight517.76 g/mol
Exact Mass517.24
IUPAC Nametert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen
SMILESCC(C)(C)OC(=O)Nc1nnc(C(C)(C)COS(c2ccccc2)(c2ccccc2)C(C)(C)C)s1.[H][H]
InChIInChI=1S/C27H37N3O3S2.H2/c1-25(2,3)33-24(31)28-23-30-29-22(34-23)27(7,8)19-32-35(26(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21;/h9-18H,19H2,1-8H3,(H,28,30,31);1H
InChIKeyZGJQTDUGZHTTPM-UHFFFAOYSA-N
XLogP8.06
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen (CID 143964670) is tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen is CC(C)(C)OC(=O)Nc1nnc(C(C)(C)COS(c2ccccc2)(c2ccccc2)C(C)(C)C)s1.[H][H].
What is the InChIKey of tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen?
The InChIKey is ZGJQTDUGZHTTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S2.H2/c1-25(2,3)33-24(31)28-23-30-29-22(34-23)27(7,8)19-32-35(26(4,5)6,20-15-11-9-12-16-20)21-17-13-10-14-18-21;/h9-18H,19H2,1-8H3,(H,28,30,31);1H.
What are the key properties of tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen?
tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen has a molecular weight of 517.76 g/mol, XLogP of 8.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[1-[tert-butyl(diphenyl)-λ4-sulfanyl]oxy-2-methylpropan-2-yl]-1,3,4-thiadiazol-2-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 143964670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).