2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole

C22H23ClN2O2S — CID 8933015

IUPAC2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole
SMILESClc1cc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cc2c1OCCCO2
InChIInChI=1S/C22H23ClN2O2S/c23-17-11-15(12-19-21(17)27-10-4-9-26-19)13-25-8-3-5-16(14-25)22-24-18-6-1-2-7-20(18)28-22/h1-2,6-7,11-12,16H,3-5,8-10,13-14H2/t16-/m0/s1
InChIKeyVTKSIQKXTDCMEQ-INIZCTEOSA-N
MW414.96 g/mol
LogP5.49
Rot. Bonds3

About 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole

2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole (PubChem CID 8933015) has the molecular formula C22H23ClN2O2S and a molecular weight of 414.96 g/mol. Its IUPAC name is 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole
PubChem CID8933015
Molecular FormulaC22H23ClN2O2S
Molecular Weight414.96 g/mol
Exact Mass414.12
IUPAC Name2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole
SMILESClc1cc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cc2c1OCCCO2
InChIInChI=1S/C22H23ClN2O2S/c23-17-11-15(12-19-21(17)27-10-4-9-26-19)13-25-8-3-5-16(14-25)22-24-18-6-1-2-7-20(18)28-22/h1-2,6-7,11-12,16H,3-5,8-10,13-14H2/t16-/m0/s1
InChIKeyVTKSIQKXTDCMEQ-INIZCTEOSA-N
XLogP5.49
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.96
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole with MolForge

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Related Compounds

2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
2-[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]-1,3-benzothiazole
CID 75615082
2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388228
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819
2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-1,3-benzothiazole
CID 9388179
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9389340
3-[[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 17440714
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylpiperidin-3-amine
CID 62547412
4-[[(3S)-3-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 51137070
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 8652541
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1,3-benzothiazole
CID 7603789

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole (CID 8933015) is 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole is Clc1cc(CN2CCC[C@H](c3nc4ccccc4s3)C2)cc2c1OCCCO2.
What is the InChIKey of 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole?
The InChIKey is VTKSIQKXTDCMEQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClN2O2S/c23-17-11-15(12-19-21(17)27-10-4-9-26-19)13-25-8-3-5-16(14-25)22-24-18-6-1-2-7-20(18)28-22/h1-2,6-7,11-12,16H,3-5,8-10,13-14H2/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole?
2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole has a molecular weight of 414.96 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidin-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 8933015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).