2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole

C11H17BrN2S — CID 130978942

IUPAC2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole
SMILESCCc1csc(N2CCCC(Br)CC2)n1
InChIInChI=1S/C11H17BrN2S/c1-2-10-8-15-11(13-10)14-6-3-4-9(12)5-7-14/h8-9H,2-7H2,1H3
InChIKeyKCIJPAUVDVDRLF-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.46
Rot. Bonds2

About 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole

2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole (PubChem CID 130978942) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole.

Molecular Properties

Compound Name2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole
PubChem CID130978942
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole
SMILESCCc1csc(N2CCCC(Br)CC2)n1
InChIInChI=1S/C11H17BrN2S/c1-2-10-8-15-11(13-10)14-6-3-4-9(12)5-7-14/h8-9H,2-7H2,1H3
InChIKeyKCIJPAUVDVDRLF-UHFFFAOYSA-N
XLogP3.46
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.46
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)piperidin-1-yl]-4-ethyl-1,3-thiazole
CID 80673929
1-[1-(4-ethyl-1,3-thiazol-2-yl)piperidin-4-yl]ethanamine
CID 63595044
2-[4-(chloromethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole
CID 63389754
5-(4-bromoazepan-1-yl)-3-ethyl-1,2,4-thiadiazole
CID 130774667
2-[3-(chloromethyl)piperidin-1-yl]-4-ethyl-1,3-thiazole
CID 63392700
4-ethyl-2-[(3S)-3-fluoropyrrolidin-1-yl]-1,3-thiazole
CID 70955040
N,N-diethyl-1-(4-ethyl-1,3-thiazol-2-yl)pyrrolidin-3-amine
CID 154839168
4-ethyl-2-(3-pyrrolidin-2-ylpiperidin-1-yl)-1,3-thiazole
CID 62961567
1-[1-(4-ethyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553166
4-bromo-2-(4-propylazepan-1-yl)-1,3-thiazole
CID 79398816
2-[1-(4-ethyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]ethanamine
CID 114802425
2-(3-chloro-2-methylpiperidin-1-yl)-4-ethyl-1,3-thiazole
CID 131043281

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole?
The IUPAC name of 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole (CID 130978942) is 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole.
What is the SMILES notation for 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole?
The canonical SMILES for 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole is CCc1csc(N2CCCC(Br)CC2)n1.
What is the InChIKey of 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole?
The InChIKey is KCIJPAUVDVDRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-2-10-8-15-11(13-10)14-6-3-4-9(12)5-7-14/h8-9H,2-7H2,1H3.
What are the key properties of 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole?
2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole has a molecular weight of 289.24 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoazepan-1-yl)-4-ethyl-1,3-thiazole is sourced from PubChem (CID 130978942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).