2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole

C12H14FN3S — CID 82192711

IUPAC2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole
SMILESFc1cccc2sc(N3CCCNCC3)nc12
InChIInChI=1S/C12H14FN3S/c13-9-3-1-4-10-11(9)15-12(17-10)16-7-2-5-14-6-8-16/h1,3-4,14H,2,5-8H2
InChIKeyBODCMNXRAKGOMG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.24
Rot. Bonds1

About 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole

2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole (PubChem CID 82192711) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole
PubChem CID82192711
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole
SMILESFc1cccc2sc(N3CCCNCC3)nc12
InChIInChI=1S/C12H14FN3S/c13-9-3-1-4-10-11(9)15-12(17-10)16-7-2-5-14-6-8-16/h1,3-4,14H,2,5-8H2
InChIKeyBODCMNXRAKGOMG-UHFFFAOYSA-N
XLogP2.24
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 7539562
4-fluoro-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole
CID 121083550
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
1-(4-fluoro-1,3-benzothiazol-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 90609454
2-piperazin-1-yl-[1,3]thiazolo[4,5-b]pyridine
CID 70274211
1-(2,3-difluorophenyl)-1,4-diazepane;dihydrochloride
CID 119057105
N-cyclopentyl-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609496
4-(1,4-diazepan-1-yl)-8-fluoro-2-(trifluoromethyl)quinoline
CID 2774817
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-4-fluoro-1,3-benzothiazole
CID 154829969
(2-chlorophenyl)-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539567
[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 7539565
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 90609526

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole?
The IUPAC name of 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole (CID 82192711) is 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole is Fc1cccc2sc(N3CCCNCC3)nc12.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole?
The InChIKey is BODCMNXRAKGOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c13-9-3-1-4-10-11(9)15-12(17-10)16-7-2-5-14-6-8-16/h1,3-4,14H,2,5-8H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole?
2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole has a molecular weight of 251.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-4-fluoro-1,3-benzothiazole is sourced from PubChem (CID 82192711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).