(4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone

C12H18BrN3OS — CID 80662682

IUPAC(4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone
SMILESCC(C)(C)c1nnsc1C(=O)N1CCC(Br)CC1
InChIInChI=1S/C12H18BrN3OS/c1-12(2,3)10-9(18-15-14-10)11(17)16-6-4-8(13)5-7-16/h8H,4-7H2,1-3H3
InChIKeyWBPIZBPRSBRPFN-UHFFFAOYSA-N
MW332.27 g/mol
LogP2.84
Rot. Bonds1

About (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone

(4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone (PubChem CID 80662682) has the molecular formula C12H18BrN3OS and a molecular weight of 332.27 g/mol. Its IUPAC name is (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name(4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone
PubChem CID80662682
Molecular FormulaC12H18BrN3OS
Molecular Weight332.27 g/mol
Exact Mass331.04
IUPAC Name(4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone
SMILESCC(C)(C)c1nnsc1C(=O)N1CCC(Br)CC1
InChIInChI=1S/C12H18BrN3OS/c1-12(2,3)10-9(18-15-14-10)11(17)16-6-4-8(13)5-7-16/h8H,4-7H2,1-3H3
InChIKeyWBPIZBPRSBRPFN-UHFFFAOYSA-N
XLogP2.84
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromopiperidin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 80661773
(4-tert-butylthiadiazol-5-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 65209884
[4-(azetidin-3-yl)piperazin-1-yl]-(4-tert-butylthiadiazol-5-yl)methanone
CID 66202912
1-[4-(4-tert-butylthiadiazole-5-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 86807038
1-(4-tert-butylthiadiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 65206215
(4-tert-butylthiadiazol-5-yl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102784557
3-amino-1-(4-tert-butylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 107322969
[2-(aminomethyl)piperidin-1-yl]-(4-tert-butylthiadiazol-5-yl)methanone
CID 65209876
1-(4-tert-butylthiadiazole-5-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77059647
(4-tert-butylthiadiazol-5-yl)-(2-methylpiperazin-1-yl)methanone
CID 65210533
4-tert-butyl-N-[(3S)-pyrrolidin-3-yl]thiadiazole-5-carboxamide
CID 79687974
[4-(bromomethyl)piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 80678677

Frequently Asked Questions

What is the IUPAC name of (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone?
The IUPAC name of (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone (CID 80662682) is (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone.
What is the SMILES notation for (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone?
The canonical SMILES for (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone is CC(C)(C)c1nnsc1C(=O)N1CCC(Br)CC1.
What is the InChIKey of (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone?
The InChIKey is WBPIZBPRSBRPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3OS/c1-12(2,3)10-9(18-15-14-10)11(17)16-6-4-8(13)5-7-16/h8H,4-7H2,1-3H3.
What are the key properties of (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone?
(4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone has a molecular weight of 332.27 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromopiperidin-1-yl)-(4-tert-butylthiadiazol-5-yl)methanone is sourced from PubChem (CID 80662682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).