tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate

C21H30N4O4S — CID 11487342

IUPACtert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate
SMILESCC(=O)N1N=C(C(=O)NC(C)(C)C)SC1(CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H30N4O4S/c1-14(26)25-21(15-11-9-8-10-12-15,13-22-18(28)29-20(5,6)7)30-17(24-25)16(27)23-19(2,3)4/h8-12H,13H2,1-7H3,(H,22,28)(H,23,27)
InChIKeyCVWUKNATCLIZPN-UHFFFAOYSA-N
MW434.56 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate

tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate (PubChem CID 11487342) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate
PubChem CID11487342
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Nametert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate
SMILESCC(=O)N1N=C(C(=O)NC(C)(C)C)SC1(CNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C21H30N4O4S/c1-14(26)25-21(15-11-9-8-10-12-15,13-22-18(28)29-20(5,6)7)30-17(24-25)16(27)23-19(2,3)4/h8-12H,13H2,1-7H3,(H,22,28)(H,23,27)
InChIKeyCVWUKNATCLIZPN-UHFFFAOYSA-N
XLogP3.19
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[3-(2,2-dimethylpropanoyl)-5-ethenyl-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate
CID 11211837
1-(5-amino-2-phenyl-2-propyl-1,3,4-thiadiazol-3-yl)ethanone
CID 91213777
tert-butyl N-[[(1R,5S)-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 170430375
tert-butyl N-(anilinomethyl)carbamate
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tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[2-(diphenylphosphorylamino)ethyl]carbamate
CID 98469800
methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate
CID 70985003
tert-butyl N-[2-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]carbamate
CID 174763798
tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate (CID 11487342) is tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate is CC(=O)N1N=C(C(=O)NC(C)(C)C)SC1(CNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate?
The InChIKey is CVWUKNATCLIZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-14(26)25-21(15-11-9-8-10-12-15,13-22-18(28)29-20(5,6)7)30-17(24-25)16(27)23-19(2,3)4/h8-12H,13H2,1-7H3,(H,22,28)(H,23,27).
What are the key properties of tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate?
tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate has a molecular weight of 434.56 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-acetyl-5-(tert-butylcarbamoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]methyl]carbamate is sourced from PubChem (CID 11487342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).