N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

C25H30N6O3S2 — CID 87421252

IUPACN-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCCCn1cc(-c2cc(Oc3ccc4nc(NC5CCCN(S(=O)(=O)CC)C5)sc4c3)ccn2)cn1
InChIInChI=1S/C25H30N6O3S2/c1-3-11-30-16-18(15-27-30)23-13-21(9-10-26-23)34-20-7-8-22-24(14-20)35-25(29-22)28-19-6-5-12-31(17-19)36(32,33)4-2/h7-10,13-16,19H,3-6,11-12,17H2,1-2H3,(H,28,29)
InChIKeyUFHDBIYGIDIXRL-UHFFFAOYSA-N
MW526.69 g/mol
LogP4.98
Rot. Bonds9

About N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine

N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 87421252) has the molecular formula C25H30N6O3S2 and a molecular weight of 526.69 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID87421252
Molecular FormulaC25H30N6O3S2
Molecular Weight526.69 g/mol
Exact Mass526.18
IUPAC NameN-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCCCn1cc(-c2cc(Oc3ccc4nc(NC5CCCN(S(=O)(=O)CC)C5)sc4c3)ccn2)cn1
InChIInChI=1S/C25H30N6O3S2/c1-3-11-30-16-18(15-27-30)23-13-21(9-10-26-23)34-20-7-8-22-24(14-20)35-25(29-22)28-19-6-5-12-31(17-19)36(32,33)4-2/h7-10,13-16,19H,3-6,11-12,17H2,1-2H3,(H,28,29)
InChIKeyUFHDBIYGIDIXRL-UHFFFAOYSA-N
XLogP4.98
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 87421252) is N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is CCCn1cc(-c2cc(Oc3ccc4nc(NC5CCCN(S(=O)(=O)CC)C5)sc4c3)ccn2)cn1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is UFHDBIYGIDIXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S2/c1-3-11-30-16-18(15-27-30)23-13-21(9-10-26-23)34-20-7-8-22-24(14-20)35-25(29-22)28-19-6-5-12-31(17-19)36(32,33)4-2/h7-10,13-16,19H,3-6,11-12,17H2,1-2H3,(H,28,29).
What are the key properties of N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 526.69 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-(1-propylpyrazol-4-yl)-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87421252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).