2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate

C12H19BrN4O2S — CID 90690164

IUPAC2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate
SMILESCC(C)COC(=O)N(c1nc(Br)ns1)C1CCNCC1
InChIInChI=1S/C12H19BrN4O2S/c1-8(2)7-19-12(18)17(9-3-5-14-6-4-9)11-15-10(13)16-20-11/h8-9,14H,3-7H2,1-2H3
InChIKeyFKSQSZWBZSJAOT-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.65
Rot. Bonds4

About 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate

2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate (PubChem CID 90690164) has the molecular formula C12H19BrN4O2S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate
PubChem CID90690164
Molecular FormulaC12H19BrN4O2S
Molecular Weight363.28 g/mol
Exact Mass362.04
IUPAC Name2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate
SMILESCC(C)COC(=O)N(c1nc(Br)ns1)C1CCNCC1
InChIInChI=1S/C12H19BrN4O2S/c1-8(2)7-19-12(18)17(9-3-5-14-6-4-9)11-15-10(13)16-20-11/h8-9,14H,3-7H2,1-2H3
InChIKeyFKSQSZWBZSJAOT-UHFFFAOYSA-N
XLogP2.65
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate?
The IUPAC name of 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate (CID 90690164) is 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate.
What is the SMILES notation for 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate?
The canonical SMILES for 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate is CC(C)COC(=O)N(c1nc(Br)ns1)C1CCNCC1.
What is the InChIKey of 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate?
The InChIKey is FKSQSZWBZSJAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2S/c1-8(2)7-19-12(18)17(9-3-5-14-6-4-9)11-15-10(13)16-20-11/h8-9,14H,3-7H2,1-2H3.
What are the key properties of 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate?
2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate has a molecular weight of 363.28 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(3-bromo-1,2,4-thiadiazol-5-yl)-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 90690164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).