2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole

C16H17ClN2OS — CID 141203915

IUPAC2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(OC3[C@H]4CC5C[C@H]3CN(C5)C4)sc2c1
InChIInChI=1S/C16H17ClN2OS/c17-12-1-2-13-14(5-12)21-16(18-13)20-15-10-3-9-4-11(15)8-19(6-9)7-10/h1-2,5,9-11,15H,3-4,6-8H2/t9?,10-,11-,15?/m0/s1
InChIKeyMAXCQPMPXNFXHI-SSOKKCIESA-N
MW320.85 g/mol
LogP3.67
Rot. Bonds2

About 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole

2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole (PubChem CID 141203915) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole.

Molecular Properties

Compound Name2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole
PubChem CID141203915
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole
SMILESClc1ccc2nc(OC3[C@H]4CC5C[C@H]3CN(C5)C4)sc2c1
InChIInChI=1S/C16H17ClN2OS/c17-12-1-2-13-14(5-12)21-16(18-13)20-15-10-3-9-4-11(15)8-19(6-9)7-10/h1-2,5,9-11,15H,3-4,6-8H2/t9?,10-,11-,15?/m0/s1
InChIKeyMAXCQPMPXNFXHI-SSOKKCIESA-N
XLogP3.67
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole?
The IUPAC name of 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole (CID 141203915) is 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole.
What is the SMILES notation for 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole?
The canonical SMILES for 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole is Clc1ccc2nc(OC3[C@H]4CC5C[C@H]3CN(C5)C4)sc2c1.
What is the InChIKey of 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole?
The InChIKey is MAXCQPMPXNFXHI-SSOKKCIESA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-12-1-2-13-14(5-12)21-16(18-13)20-15-10-3-9-4-11(15)8-19(6-9)7-10/h1-2,5,9-11,15H,3-4,6-8H2/t9?,10-,11-,15?/m0/s1.
What are the key properties of 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole?
2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole has a molecular weight of 320.85 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,5S)-1-azatricyclo[3.3.1.13,7]decan-4-yl]oxy]-6-chloro-1,3-benzothiazole is sourced from PubChem (CID 141203915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).