(4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one

C25H30N2O2S — CID 164874973

IUPAC(4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one
SMILESCOC[C@@H](CCC(=O)c1ccc2nc(C3CCN(C)CC3)sc2c1)c1ccccc1
InChIInChI=1S/C25H30N2O2S/c1-27-14-12-19(13-15-27)25-26-22-10-8-20(16-24(22)30-25)23(28)11-9-21(17-29-2)18-6-4-3-5-7-18/h3-8,10,16,19,21H,9,11-15,17H2,1-2H3/t21-/m1/s1
InChIKeyKSSGBJBOGVZPIQ-OAQYLSRUSA-N
MW422.59 g/mol
LogP5.50
Rot. Bonds8

About (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one

(4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one (PubChem CID 164874973) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one.

Molecular Properties

Compound Name(4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one
PubChem CID164874973
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name(4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one
SMILESCOC[C@@H](CCC(=O)c1ccc2nc(C3CCN(C)CC3)sc2c1)c1ccccc1
InChIInChI=1S/C25H30N2O2S/c1-27-14-12-19(13-15-27)25-26-22-10-8-20(16-24(22)30-25)23(28)11-9-21(17-29-2)18-6-4-3-5-7-18/h3-8,10,16,19,21H,9,11-15,17H2,1-2H3/t21-/m1/s1
InChIKeyKSSGBJBOGVZPIQ-OAQYLSRUSA-N
XLogP5.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(2-methoxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 175591633
N-[2-(2-hydroxyphenyl)ethyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 175591631
N-(3,3-difluorocyclobutyl)-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 164874866
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 164874859
ethyl 2-(1-ethylpiperidin-4-yl)-1,3-benzothiazole-6-carboxylate
CID 164875141
N-[(4-cyanophenyl)methyl]-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 164875088
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 21007836
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 9218722
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(4-ethylsulfanylphenyl)methanone
CID 16857485
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methoxy-4-propoxyphenyl)methanone
CID 9218701
1,3-dimethylpiperidine;2-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 178053049
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070

Frequently Asked Questions

What is the IUPAC name of (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one?
The IUPAC name of (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one (CID 164874973) is (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one.
What is the SMILES notation for (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one?
The canonical SMILES for (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one is COC[C@@H](CCC(=O)c1ccc2nc(C3CCN(C)CC3)sc2c1)c1ccccc1.
What is the InChIKey of (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one?
The InChIKey is KSSGBJBOGVZPIQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-27-14-12-19(13-15-27)25-26-22-10-8-20(16-24(22)30-25)23(28)11-9-21(17-29-2)18-6-4-3-5-7-18/h3-8,10,16,19,21H,9,11-15,17H2,1-2H3/t21-/m1/s1.
What are the key properties of (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one?
(4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one has a molecular weight of 422.59 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methoxy-1-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-6-yl]-4-phenylpentan-1-one is sourced from PubChem (CID 164874973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).