[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone

C25H22FN3O3S2 — CID 20932455

IUPAC[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone
SMILESO=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(C(=O)c2nsc3ccccc23)CC1
InChIInChI=1S/C25H22FN3O3S2/c26-20-7-3-1-5-17(20)15-33-16-18-9-10-21(32-18)24(30)28-11-13-29(14-12-28)25(31)23-19-6-2-4-8-22(19)34-27-23/h1-10H,11-16H2
InChIKeyKGKOVHPUHJSGTR-UHFFFAOYSA-N
MW495.60 g/mol
LogP5.06
Rot. Bonds6

About [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone

[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone (PubChem CID 20932455) has the molecular formula C25H22FN3O3S2 and a molecular weight of 495.60 g/mol. Its IUPAC name is [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone
PubChem CID20932455
Molecular FormulaC25H22FN3O3S2
Molecular Weight495.60 g/mol
Exact Mass495.11
IUPAC Name[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone
SMILESO=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(C(=O)c2nsc3ccccc23)CC1
InChIInChI=1S/C25H22FN3O3S2/c26-20-7-3-1-5-17(20)15-33-16-18-9-10-21(32-18)24(30)28-11-13-29(14-12-28)25(31)23-19-6-2-4-8-22(19)34-27-23/h1-10H,11-16H2
InChIKeyKGKOVHPUHJSGTR-UHFFFAOYSA-N
XLogP5.06
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methanone
CID 20932453
[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 46321786
1,2-benzothiazol-3-yl(piperidin-1-yl)methanone
CID 6625272
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 2530805
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 19327362
[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 46321793
[5-(1,3-benzoxazol-2-ylsulfanylmethyl)furan-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1200847
[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78862101
4-(1,2-benzothiazole-3-carbonyl)-N-(3-ethoxypropyl)piperazine-1-carboxamide
CID 46358838
ethyl 2-[[4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carbonyl]amino]acetate
CID 46358834
N-(1-adamantyl)-4-(1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide
CID 50805019
1-[4-[5-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 46043392

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone?
The IUPAC name of [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone (CID 20932455) is [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone.
What is the SMILES notation for [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone?
The canonical SMILES for [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone is O=C(c1ccc(CSCc2ccccc2F)o1)N1CCN(C(=O)c2nsc3ccccc23)CC1.
What is the InChIKey of [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone?
The InChIKey is KGKOVHPUHJSGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3S2/c26-20-7-3-1-5-17(20)15-33-16-18-9-10-21(32-18)24(30)28-11-13-29(14-12-28)25(31)23-19-6-2-4-8-22(19)34-27-23/h1-10H,11-16H2.
What are the key properties of [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone?
[4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone has a molecular weight of 495.60 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-benzothiazole-3-carbonyl)piperazin-1-yl]-[5-[(2-fluorophenyl)methylsulfanylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 20932455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).