2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole

C13H21BrN2S — CID 80690042

IUPAC2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1csc(CN2CCC(CBr)C2)n1
InChIInChI=1S/C13H21BrN2S/c1-13(2,3)11-9-17-12(15-11)8-16-5-4-10(6-14)7-16/h9-10H,4-8H2,1-3H3
InChIKeyJCDVNISSBHCBHH-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.66
Rot. Bonds3

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

2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole (PubChem CID 80690042) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole.

Molecular Properties

Compound Name2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole
PubChem CID80690042
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole
SMILESCC(C)(C)c1csc(CN2CCC(CBr)C2)n1
InChIInChI=1S/C13H21BrN2S/c1-13(2,3)11-9-17-12(15-11)8-16-5-4-10(6-14)7-16/h9-10H,4-8H2,1-3H3
InChIKeyJCDVNISSBHCBHH-UHFFFAOYSA-N
XLogP3.66
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.66
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

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 119917529
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole
CID 114682340
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N-methylpiperidin-4-amine
CID 119923466
1-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]morpholin-2-yl]ethanamine
CID 81490860
N-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104931022
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
4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 119906320
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol
CID 103748001
(2R)-4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 97320286
(S)-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 97092049
(3S,4S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954615

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole?
The IUPAC name of 2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole (CID 80690042) is 2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole.
What is the SMILES notation for 2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole?
The canonical SMILES for 2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole is CC(C)(C)c1csc(CN2CCC(CBr)C2)n1.
What is the InChIKey of 2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole?
The InChIKey is JCDVNISSBHCBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-13(2,3)11-9-17-12(15-11)8-16-5-4-10(6-14)7-16/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole?
2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole has a molecular weight of 317.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole is sourced from PubChem (CID 80690042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).