[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C10H13BrN2OS — CID 80667838

IUPAC[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(CBr)C2)cs1
InChIInChI=1S/C10H13BrN2OS/c1-7-12-9(6-15-7)10(14)13-3-2-8(4-11)5-13/h6,8H,2-5H2,1H3
InChIKeyUAIZSDNAEQTOGP-UHFFFAOYSA-N
MW289.20 g/mol
LogP2.31
Rot. Bonds2

About [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 80667838) has the molecular formula C10H13BrN2OS and a molecular weight of 289.20 g/mol. Its IUPAC name is [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID80667838
Molecular FormulaC10H13BrN2OS
Molecular Weight289.20 g/mol
Exact Mass287.99
IUPAC Name[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(CBr)C2)cs1
InChIInChI=1S/C10H13BrN2OS/c1-7-12-9(6-15-7)10(14)13-3-2-8(4-11)5-13/h6,8H,2-5H2,1H3
InChIKeyUAIZSDNAEQTOGP-UHFFFAOYSA-N
XLogP2.31
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.20
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-chloroethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 114801324
[(3S)-3-aminopiperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 129371396
(4-aminopiperidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199009
[4-(2-aminoethyl)piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 65199184
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
(2-methyl-1,3-thiazol-4-yl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 110465363
4-(3-ethylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylic acid
CID 104893030
[3-(bromomethyl)pyrrolidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 80666813
[3-[(6-tert-butylpyridazin-3-yl)oxymethyl]pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 154576100
1-(2-methyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxamide
CID 110474094
1-[4-(2-methyl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 47445163
[3-(bromomethyl)pyrrolidin-1-yl]-(1-methyltriazol-4-yl)methanone
CID 130521226

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 80667838) is [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC(CBr)C2)cs1.
What is the InChIKey of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is UAIZSDNAEQTOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS/c1-7-12-9(6-15-7)10(14)13-3-2-8(4-11)5-13/h6,8H,2-5H2,1H3.
What are the key properties of [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 289.20 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 80667838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).