[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone

C21H20FN3OS — CID 72896588

IUPAC[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
SMILESO=C(N1CCN(c2nc3ccccc3s2)CC1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FN3OS/c22-16-7-5-15(6-8-16)21(9-10-21)19(26)24-11-13-25(14-12-24)20-23-17-3-1-2-4-18(17)27-20/h1-8H,9-14H2
InChIKeyCMUQKORNAZPIFR-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.82
Rot. Bonds3

About [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone (PubChem CID 72896588) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
PubChem CID72896588
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone
SMILESO=C(N1CCN(c2nc3ccccc3s2)CC1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H20FN3OS/c22-16-7-5-15(6-8-16)21(9-10-21)19(26)24-11-13-25(14-12-24)20-23-17-3-1-2-4-18(17)27-20/h1-8H,9-14H2
InChIKeyCMUQKORNAZPIFR-UHFFFAOYSA-N
XLogP3.82
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyloxan-2-yl)methanone
CID 70760207
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 51148858
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111
[1-(4-fluorophenyl)cyclopropyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537107
[1-(4-fluorophenyl)cyclopropyl]-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334418
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
ethane;[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 157251546
2-[4-(2,3,4,5,6-pentafluorophenyl)piperidin-1-yl]-1,3-benzothiazole
CID 175245982

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone (CID 72896588) is [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone is O=C(N1CCN(c2nc3ccccc3s2)CC1)C1(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone?
The InChIKey is CMUQKORNAZPIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-16-7-5-15(6-8-16)21(9-10-21)19(26)24-11-13-25(14-12-24)20-23-17-3-1-2-4-18(17)27-20/h1-8H,9-14H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone?
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone has a molecular weight of 381.48 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-[1-(4-fluorophenyl)cyclopropyl]methanone is sourced from PubChem (CID 72896588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).