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

C12H21N5O2S — CID 167450217

IUPACtert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCN1CCN(c2nsc(NC(=O)OC(C)(C)C)n2)CC1
InChIInChI=1S/C12H21N5O2S/c1-12(2,3)19-11(18)14-10-13-9(15-20-10)17-7-5-16(4)6-8-17/h5-8H2,1-4H3,(H,13,14,15,18)
InChIKeyBWPVBZUDQRUEPA-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.64
Rot. Bonds2

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

tert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate (PubChem CID 167450217) has the molecular formula C12H21N5O2S and a molecular weight of 299.40 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate
PubChem CID167450217
Molecular FormulaC12H21N5O2S
Molecular Weight299.40 g/mol
Exact Mass299.14
IUPAC Nametert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate
SMILESCN1CCN(c2nsc(NC(=O)OC(C)(C)C)n2)CC1
InChIInChI=1S/C12H21N5O2S/c1-12(2,3)19-11(18)14-10-13-9(15-20-10)17-7-5-16(4)6-8-17/h5-8H2,1-4H3,(H,13,14,15,18)
InChIKeyBWPVBZUDQRUEPA-UHFFFAOYSA-N
XLogP1.64
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.64
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-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate (CID 167450217) is tert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate is CN1CCN(c2nsc(NC(=O)OC(C)(C)C)n2)CC1.
What is the InChIKey of tert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate?
The InChIKey is BWPVBZUDQRUEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2S/c1-12(2,3)19-11(18)14-10-13-9(15-20-10)17-7-5-16(4)6-8-17/h5-8H2,1-4H3,(H,13,14,15,18).
What are the key properties of tert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate?
tert-butyl N-[3-(4-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate has a molecular weight of 299.40 g/mol, XLogP of 1.64, 2 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-methylpiperazin-1-yl)-1,2,4-thiadiazol-5-yl]carbamate is sourced from PubChem (CID 167450217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).