2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol

C19H18Cl2N2OS — CID 67274624

IUPAC2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cccc2sc(N3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)nc12
InChIInChI=1S/C19H18Cl2N2OS/c20-14-5-4-13(11-15(14)21)10-12-6-8-23(9-7-12)19-22-18-16(24)2-1-3-17(18)25-19/h1-5,11-12,24H,6-10H2
InChIKeyIOBMATWRFXWHMG-UHFFFAOYSA-N
MW393.34 g/mol
LogP5.77
Rot. Bonds3

About 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol

2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (PubChem CID 67274624) has the molecular formula C19H18Cl2N2OS and a molecular weight of 393.34 g/mol. Its IUPAC name is 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
PubChem CID67274624
Molecular FormulaC19H18Cl2N2OS
Molecular Weight393.34 g/mol
Exact Mass392.05
IUPAC Name2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
SMILESOc1cccc2sc(N3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)nc12
InChIInChI=1S/C19H18Cl2N2OS/c20-14-5-4-13(11-15(14)21)10-12-6-8-23(9-7-12)19-22-18-16(24)2-1-3-17(18)25-19/h1-5,11-12,24H,6-10H2
InChIKeyIOBMATWRFXWHMG-UHFFFAOYSA-N
XLogP5.77
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol
CID 67275277
2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazole
CID 174498305
2-(4-benzylpiperidin-1-yl)-5-chloro-1,3-benzothiazole
CID 171988061
2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-1,3-benzothiazole
CID 1484927
2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanamine
CID 82167648
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-4-yl]methanone
CID 90609638
2-[1-(4-ethyl-1,3-benzothiazol-2-yl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 172902679
4-[(3,4-dichlorophenyl)methyl]cyclohexan-1-amine
CID 83262000
4-ethyl-2-[3-(fluoromethyl)pyrrolidin-1-yl]-1,3-benzothiazole
CID 163348320
[6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-4-yl]-(2,6-dihydroxyphenyl)methanone
CID 143322554
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4,7-dichloro-1,3-benzothiazole
CID 16857565
4-[1-(4-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]morpholine
CID 172900775

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The IUPAC name of 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol (CID 67274624) is 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is Oc1cccc2sc(N3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)nc12.
What is the InChIKey of 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
The InChIKey is IOBMATWRFXWHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2OS/c20-14-5-4-13(11-15(14)21)10-12-6-8-23(9-7-12)19-22-18-16(24)2-1-3-17(18)25-19/h1-5,11-12,24H,6-10H2.
What are the key properties of 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol?
2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol has a molecular weight of 393.34 g/mol, XLogP of 5.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dichlorophenyl)methyl]piperidin-1-yl]-1,3-benzothiazol-4-ol is sourced from PubChem (CID 67274624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).