[4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone

C13H20BrN3O2S — CID 82701844

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
SMILESCC(C)c1nnsc1C(=O)N1CCC(OCCBr)CC1
InChIInChI=1S/C13H20BrN3O2S/c1-9(2)11-12(20-16-15-11)13(18)17-6-3-10(4-7-17)19-8-5-14/h9-10H,3-8H2,1-2H3
InChIKeyKCUXENLJDLXDOO-UHFFFAOYSA-N
MW362.29 g/mol
LogP2.68
Rot. Bonds5

About [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone (PubChem CID 82701844) has the molecular formula C13H20BrN3O2S and a molecular weight of 362.29 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
PubChem CID82701844
Molecular FormulaC13H20BrN3O2S
Molecular Weight362.29 g/mol
Exact Mass361.05
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
SMILESCC(C)c1nnsc1C(=O)N1CCC(OCCBr)CC1
InChIInChI=1S/C13H20BrN3O2S/c1-9(2)11-12(20-16-15-11)13(18)17-6-3-10(4-7-17)19-8-5-14/h9-10H,3-8H2,1-2H3
InChIKeyKCUXENLJDLXDOO-UHFFFAOYSA-N
XLogP2.68
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-1-(4-propan-2-ylthiadiazole-5-carbonyl)piperidine-4-carboximidamide
CID 77059620
1-(4-propan-2-ylthiadiazole-5-carbonyl)piperidin-4-one
CID 65204766
[2-(bromomethyl)morpholin-4-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 81209564
4-ethyl-2-methyl-5-[1-(4-propan-2-ylthiadiazole-5-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 56757630
[4-(2-bromoethoxy)piperidin-1-yl]-(3-bromothiophen-2-yl)methanone
CID 82701558
ethyl (3S)-1-(4-propan-2-ylthiadiazole-5-carbonyl)piperidine-3-carboxylate
CID 115535606
4-ethyl-1-(4-propan-2-ylthiadiazole-5-carbonyl)piperidine-4-carboxylic acid
CID 65204507
N-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 162637600
[4-(bromomethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 80678677
[4-(bromomethyl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 80678099
[4-(2-bromoethoxy)piperidin-1-yl]-pyridazin-4-ylmethanone
CID 104672782
(3-amino-4-methylpyrrolidin-1-yl)-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 103575855

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone (CID 82701844) is [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone is CC(C)c1nnsc1C(=O)N1CCC(OCCBr)CC1.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
The InChIKey is KCUXENLJDLXDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2S/c1-9(2)11-12(20-16-15-11)13(18)17-6-3-10(4-7-17)19-8-5-14/h9-10H,3-8H2,1-2H3.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone has a molecular weight of 362.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(4-propan-2-ylthiadiazol-5-yl)methanone is sourced from PubChem (CID 82701844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).