2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole

C14H23BrN2S — CID 114682340

IUPAC2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole
SMILESCC1CN(Cc2nc(C(C)(C)C)cs2)CCC1Br
InChIInChI=1S/C14H23BrN2S/c1-10-7-17(6-5-11(10)15)8-13-16-12(9-18-13)14(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyZKFLXBKWWYXKEM-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.05
Rot. Bonds2

About 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole

2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole (PubChem CID 114682340) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole
PubChem CID114682340
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC Name2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole
SMILESCC1CN(Cc2nc(C(C)(C)C)cs2)CCC1Br
InChIInChI=1S/C14H23BrN2S/c1-10-7-17(6-5-11(10)15)8-13-16-12(9-18-13)14(2,3)4/h9-11H,5-8H2,1-4H3
InChIKeyZKFLXBKWWYXKEM-UHFFFAOYSA-N
XLogP4.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.05
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

2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole
CID 80690042
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 119917529
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N-methylpiperidin-4-amine
CID 119923466
N-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104931022
1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]ethanamine
CID 81490860
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-1,3-benzothiazole
CID 114682379
methyl (2R)-2-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]-2-hydroxyacetate
CID 97238863
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121109
(3S,4S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954615
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol
CID 103748001
4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 119906320
(2R)-4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 97320286

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
The IUPAC name of 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole (CID 114682340) is 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole is CC1CN(Cc2nc(C(C)(C)C)cs2)CCC1Br.
What is the InChIKey of 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
The InChIKey is ZKFLXBKWWYXKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-10-7-17(6-5-11(10)15)8-13-16-12(9-18-13)14(2,3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole?
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole has a molecular weight of 331.32 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 114682340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).