2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole

C20H27N3O3S2 — CID 67468519

IUPAC2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCNCC4)sc3c2)CC1
InChIInChI=1S/C20H27N3O3S2/c1-2-13-28(24,25)23-11-7-15(8-12-23)16-3-4-18-19(14-16)27-20(22-18)26-17-5-9-21-10-6-17/h3-4,7,14,17,21H,2,5-6,8-13H2,1H3
InChIKeyKDNZPLZWMMEMJO-UHFFFAOYSA-N
MW421.59 g/mol
LogP3.26
Rot. Bonds6

About 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole

2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole (PubChem CID 67468519) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
PubChem CID67468519
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole
SMILESCCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCNCC4)sc3c2)CC1
InChIInChI=1S/C20H27N3O3S2/c1-2-13-28(24,25)23-11-7-15(8-12-23)16-3-4-18-19(14-16)27-20(22-18)26-17-5-9-21-10-6-17/h3-4,7,14,17,21H,2,5-6,8-13H2,1H3
InChIKeyKDNZPLZWMMEMJO-UHFFFAOYSA-N
XLogP3.26
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole (CID 67468519) is 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole is CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCNCC4)sc3c2)CC1.
What is the InChIKey of 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
The InChIKey is KDNZPLZWMMEMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-2-13-28(24,25)23-11-7-15(8-12-23)16-3-4-18-19(14-16)27-20(22-18)26-17-5-9-21-10-6-17/h3-4,7,14,17,21H,2,5-6,8-13H2,1H3.
What are the key properties of 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole?
2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole has a molecular weight of 421.59 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yloxy-6-(1-propylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 67468519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).