3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole

C21H20FN5S — CID 167880576

IUPAC3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole
SMILESFc1cc(CN2CCN(c3nsc4ccccc34)CC2)ccc1-n1ccnc1
InChIInChI=1S/C21H20FN5S/c22-18-13-16(5-6-19(18)27-8-7-23-15-27)14-25-9-11-26(12-10-25)21-17-3-1-2-4-20(17)28-24-21/h1-8,13,15H,9-12,14H2
InChIKeyIDMUPXXDQGHNEO-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.94
Rot. Bonds4

About 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole

3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole (PubChem CID 167880576) has the molecular formula C21H20FN5S and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole
PubChem CID167880576
Molecular FormulaC21H20FN5S
Molecular Weight393.49 g/mol
Exact Mass393.14
IUPAC Name3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole
SMILESFc1cc(CN2CCN(c3nsc4ccccc34)CC2)ccc1-n1ccnc1
InChIInChI=1S/C21H20FN5S/c22-18-13-16(5-6-19(18)27-8-7-23-15-27)14-25-9-11-26(12-10-25)21-17-3-1-2-4-20(17)28-24-21/h1-8,13,15H,9-12,14H2
InChIKeyIDMUPXXDQGHNEO-UHFFFAOYSA-N
XLogP3.94
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]benzonitrile
CID 166600533
2-[[4-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]phenyl]methyl]isoindole-1,3-dione
CID 139959542
6-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzoxazol-2-one
CID 67576238
5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1-chloro-3H-indol-2-one;hydrochloride
CID 21196262
3-pyrrolidin-1-yl-1,2-benzothiazole
CID 11074496
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrimidin-2-amine
CID 47406236
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 47983114
3-[4-[2-(1,3,3-trimethoxy-2H-indol-5-yl)ethyl]piperazin-1-yl]-1,2-benzothiazole
CID 151854642
3-[4-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-1,2-benzothiazole
CID 155823239
3-piperazin-4-ium-1-yl-1,2-benzothiazole
CID 7020932
O-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]hydroxylamine
CID 117295563
[5-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 145113225

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole?
The IUPAC name of 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole (CID 167880576) is 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole is Fc1cc(CN2CCN(c3nsc4ccccc34)CC2)ccc1-n1ccnc1.
What is the InChIKey of 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole?
The InChIKey is IDMUPXXDQGHNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5S/c22-18-13-16(5-6-19(18)27-8-7-23-15-27)14-25-9-11-26(12-10-25)21-17-3-1-2-4-20(17)28-24-21/h1-8,13,15H,9-12,14H2.
What are the key properties of 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole?
3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole has a molecular weight of 393.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]piperazin-1-yl]-1,2-benzothiazole is sourced from PubChem (CID 167880576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).