6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one

C21H22FN3O2S — CID 69100048

IUPAC6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(CNc1ccc2[nH]c(=O)sc2c1)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O2S/c22-16-3-1-14(2-4-16)11-15-7-9-25(10-8-15)20(26)13-23-17-5-6-18-19(12-17)28-21(27)24-18/h1-6,12,15,23H,7-11,13H2,(H,24,27)
InChIKeyLWAWVCCPGHCFCG-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.62
Rot. Bonds5

About 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one

6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one (PubChem CID 69100048) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one
PubChem CID69100048
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC Name6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one
SMILESO=C(CNc1ccc2[nH]c(=O)sc2c1)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22FN3O2S/c22-16-3-1-14(2-4-16)11-15-7-9-25(10-8-15)20(26)13-23-17-5-6-18-19(12-17)28-21(27)24-18/h1-6,12,15,23H,7-11,13H2,(H,24,27)
InChIKeyLWAWVCCPGHCFCG-UHFFFAOYSA-N
XLogP3.62
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one with MolForge

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-(1H-indazol-5-ylamino)ethanone
CID 69099976
5-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-1,3-dihydroindol-2-one
CID 10293201
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-[3-(2H-tetrazol-5-yl)anilino]ethanone
CID 69100873
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
1-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 108997744
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 119767330
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 10293256
2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-N,2-dioxoacetamide
CID 167457452
3-(4-benzylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-3-oxopropanamide
CID 108946418
(2S)-2-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-hydroxypropan-1-one
CID 70755897
1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 119736878
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-pyrazol-1-ylethanone
CID 56822661

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one (CID 69100048) is 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one is O=C(CNc1ccc2[nH]c(=O)sc2c1)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one?
The InChIKey is LWAWVCCPGHCFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c22-16-3-1-14(2-4-16)11-15-7-9-25(10-8-15)20(26)13-23-17-5-6-18-19(12-17)28-21(27)24-18/h1-6,12,15,23H,7-11,13H2,(H,24,27).
What are the key properties of 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one?
6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one has a molecular weight of 399.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl]amino]-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 69100048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).