tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate

C14H17N3O4S2 — CID 68743050

IUPACtert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)ns1
InChIInChI=1S/C14H17N3O4S2/c1-14(2,3)21-13(18)16-12-15-11(17-22-12)9-5-7-10(8-6-9)23(4,19)20/h5-8H,1-4H3,(H,15,16,17,18)
InChIKeyPSYKTZRVKSZQQX-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate

tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate (PubChem CID 68743050) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate
PubChem CID68743050
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Nametert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)ns1
InChIInChI=1S/C14H17N3O4S2/c1-14(2,3)21-13(18)16-12-15-11(17-22-12)9-5-7-10(8-6-9)23(4,19)20/h5-8H,1-4H3,(H,15,16,17,18)
InChIKeyPSYKTZRVKSZQQX-UHFFFAOYSA-N
XLogP2.96
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate (CID 68743050) is tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(-c2ccc(S(C)(=O)=O)cc2)ns1.
What is the InChIKey of tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate?
The InChIKey is PSYKTZRVKSZQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-14(2,3)21-13(18)16-12-15-11(17-22-12)9-5-7-10(8-6-9)23(4,19)20/h5-8H,1-4H3,(H,15,16,17,18).
What are the key properties of tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate?
tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate has a molecular weight of 355.44 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-methylsulfonylphenyl)-1,2,4-thiadiazol-5-yl]carbamate is sourced from PubChem (CID 68743050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).