2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate

C12H19BrN4O2S — CID 58182722

IUPAC2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate
SMILESCC(C)COC(=O)NC1CCN(c2nc(Br)ns2)CC1
InChIInChI=1S/C12H19BrN4O2S/c1-8(2)7-19-12(18)14-9-3-5-17(6-4-9)11-15-10(13)16-20-11/h8-9H,3-7H2,1-2H3,(H,14,18)
InChIKeyKLNPPFUYEBWEGH-UHFFFAOYSA-N
MW363.28 g/mol
LogP2.65
Rot. Bonds4

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

2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate (PubChem CID 58182722) has the molecular formula C12H19BrN4O2S and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate
PubChem CID58182722
Molecular FormulaC12H19BrN4O2S
Molecular Weight363.28 g/mol
Exact Mass362.04
IUPAC Name2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate
SMILESCC(C)COC(=O)NC1CCN(c2nc(Br)ns2)CC1
InChIInChI=1S/C12H19BrN4O2S/c1-8(2)7-19-12(18)14-9-3-5-17(6-4-9)11-15-10(13)16-20-11/h8-9H,3-7H2,1-2H3,(H,14,18)
InChIKeyKLNPPFUYEBWEGH-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-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate (CID 58182722) is 2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate is CC(C)COC(=O)NC1CCN(c2nc(Br)ns2)CC1.
What is the InChIKey of 2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate?
The InChIKey is KLNPPFUYEBWEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2S/c1-8(2)7-19-12(18)14-9-3-5-17(6-4-9)11-15-10(13)16-20-11/h8-9H,3-7H2,1-2H3,(H,14,18).
What are the key properties of 2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate?
2-methylpropyl N-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate 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-[1-(3-bromo-1,2,4-thiadiazol-5-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 58182722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).