tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate

C20H27FN4O2S — CID 133458417

IUPACtert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H27FN4O2S/c1-20(2,3)27-19(26)23-16-10-8-15(9-11-16)22-18-25-24-17(28-18)12-13-4-6-14(21)7-5-13/h4-7,15-16H,8-12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyLHQSNWIOTYIQPS-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.52
Rot. Bonds5

About tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate (PubChem CID 133458417) has the molecular formula C20H27FN4O2S and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate
PubChem CID133458417
Molecular FormulaC20H27FN4O2S
Molecular Weight406.53 g/mol
Exact Mass406.18
IUPAC Nametert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(Nc2nnc(Cc3ccc(F)cc3)s2)CC1
InChIInChI=1S/C20H27FN4O2S/c1-20(2,3)27-19(26)23-16-10-8-15(9-11-16)22-18-25-24-17(28-18)12-13-4-6-14(21)7-5-13/h4-7,15-16H,8-12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyLHQSNWIOTYIQPS-UHFFFAOYSA-N
XLogP4.52
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate (CID 133458417) is tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(Nc2nnc(Cc3ccc(F)cc3)s2)CC1.
What is the InChIKey of tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is LHQSNWIOTYIQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S/c1-20(2,3)27-19(26)23-16-10-8-15(9-11-16)22-18-25-24-17(28-18)12-13-4-6-14(21)7-5-13/h4-7,15-16H,8-12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 406.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 133458417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).