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

C11H19ClN4O2S — CID 59551923

IUPACtert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)c1nc(Cl)ns1
InChIInChI=1S/C11H19ClN4O2S/c1-11(2,3)18-10(17)13-6-5-7-16(4)9-14-8(12)15-19-9/h5-7H2,1-4H3,(H,13,17)
InChIKeyODESYCUBKDFVJA-UHFFFAOYSA-N
MW306.82 g/mol
LogP2.54
Rot. Bonds5

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

tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate (PubChem CID 59551923) has the molecular formula C11H19ClN4O2S and a molecular weight of 306.82 g/mol. Its IUPAC name is tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate
PubChem CID59551923
Molecular FormulaC11H19ClN4O2S
Molecular Weight306.82 g/mol
Exact Mass306.09
IUPAC Nametert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)c1nc(Cl)ns1
InChIInChI=1S/C11H19ClN4O2S/c1-11(2,3)18-10(17)13-6-5-7-16(4)9-14-8(12)15-19-9/h5-7H2,1-4H3,(H,13,17)
InChIKeyODESYCUBKDFVJA-UHFFFAOYSA-N
XLogP2.54
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate (CID 59551923) is tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate is CN(CCCNC(=O)OC(C)(C)C)c1nc(Cl)ns1.
What is the InChIKey of tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate?
The InChIKey is ODESYCUBKDFVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4O2S/c1-11(2,3)18-10(17)13-6-5-7-16(4)9-14-8(12)15-19-9/h5-7H2,1-4H3,(H,13,17).
What are the key properties of tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate?
tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate has a molecular weight of 306.82 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)-methylamino]propyl]carbamate is sourced from PubChem (CID 59551923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).