benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate

C28H33N3O5S2 — CID 71275317

IUPACbenzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OCc5ccccc5)CC4)sc3c2)CC1
InChIInChI=1S/C28H33N3O5S2/c1-2-18-38(33,34)31-16-10-22(11-17-31)23-8-9-25-26(19-23)37-27(29-25)36-24-12-14-30(15-13-24)28(32)35-20-21-6-4-3-5-7-21/h3-10,19,24H,2,11-18,20H2,1H3
InChIKeyRSHWVDKSCRJCSG-UHFFFAOYSA-N
MW555.72 g/mol
LogP5.31
Rot. Bonds8

About benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate

benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate (PubChem CID 71275317) has the molecular formula C28H33N3O5S2 and a molecular weight of 555.72 g/mol. Its IUPAC name is benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
PubChem CID71275317
Molecular FormulaC28H33N3O5S2
Molecular Weight555.72 g/mol
Exact Mass555.19
IUPAC Namebenzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OCc5ccccc5)CC4)sc3c2)CC1
InChIInChI=1S/C28H33N3O5S2/c1-2-18-38(33,34)31-16-10-22(11-17-31)23-8-9-25-26(19-23)37-27(29-25)36-24-12-14-30(15-13-24)28(32)35-20-21-6-4-3-5-7-21/h3-10,19,24H,2,11-18,20H2,1H3
InChIKeyRSHWVDKSCRJCSG-UHFFFAOYSA-N
XLogP5.31
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.72
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate with MolForge

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Related Compounds

2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
CID 67468519
3-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]propan-1-ol
CID 71270095
6-[1-(benzenesulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
CID 54597119
6-[1-(3-chloropropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
CID 54596334
6-(1-ethenylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazole
CID 54596332
methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate
CID 54596807
2-methyl-5-[[4-[2-[1-(5-methyl-1,3-thiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]pentan-2-ol
CID 71275564
6-[1-(2-methylpropylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-[1-(5-propyl-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazole
CID 71275296
[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate
CID 89414474
propyl 4-[[6-(4-methylsulfonylphenyl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate
CID 71275507
[2-methyl-4-[[4-[2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butan-2-yl] 2-iminoacetate;hydrochloride
CID 89414473
4-[[4-[2-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-2-methylbutan-2-ol
CID 71275489

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate (CID 71275317) is benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate is CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(C(=O)OCc5ccccc5)CC4)sc3c2)CC1.
What is the InChIKey of benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
The InChIKey is RSHWVDKSCRJCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S2/c1-2-18-38(33,34)31-16-10-22(11-17-31)23-8-9-25-26(19-23)37-27(29-25)36-24-12-14-30(15-13-24)28(32)35-20-21-6-4-3-5-7-21/h3-10,19,24H,2,11-18,20H2,1H3.
What are the key properties of benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate?
benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate has a molecular weight of 555.72 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazol-2-yl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 71275317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).