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

C24H27FN6O3S2 — CID 87421264

IUPACN-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCCS(=O)(=O)N1CCCC(Nc2nc3ccc(Oc4ccnc(-c5cnn(CCF)c5)c4)cc3s2)C1
InChIInChI=1S/C24H27FN6O3S2/c1-2-36(32,33)31-10-3-4-18(16-31)28-24-29-21-6-5-19(13-23(21)35-24)34-20-7-9-26-22(12-20)17-14-27-30(15-17)11-8-25/h5-7,9,12-15,18H,2-4,8,10-11,16H2,1H3,(H,28,29)
InChIKeyHZCHATMHGARXIV-UHFFFAOYSA-N
MW530.65 g/mol
LogP4.54
Rot. Bonds9

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

N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (PubChem CID 87421264) has the molecular formula C24H27FN6O3S2 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
PubChem CID87421264
Molecular FormulaC24H27FN6O3S2
Molecular Weight530.65 g/mol
Exact Mass530.16
IUPAC NameN-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine
SMILESCCS(=O)(=O)N1CCCC(Nc2nc3ccc(Oc4ccnc(-c5cnn(CCF)c5)c4)cc3s2)C1
InChIInChI=1S/C24H27FN6O3S2/c1-2-36(32,33)31-10-3-4-18(16-31)28-24-29-21-6-5-19(13-23(21)35-24)34-20-7-9-26-22(12-20)17-14-27-30(15-17)11-8-25/h5-7,9,12-15,18H,2-4,8,10-11,16H2,1H3,(H,28,29)
InChIKeyHZCHATMHGARXIV-UHFFFAOYSA-N
XLogP4.54
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 54.54
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-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine (CID 87421264) is N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is CCS(=O)(=O)N1CCCC(Nc2nc3ccc(Oc4ccnc(-c5cnn(CCF)c5)c4)cc3s2)C1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
The InChIKey is HZCHATMHGARXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O3S2/c1-2-36(32,33)31-10-3-4-18(16-31)28-24-29-21-6-5-19(13-23(21)35-24)34-20-7-9-26-22(12-20)17-14-27-30(15-17)11-8-25/h5-7,9,12-15,18H,2-4,8,10-11,16H2,1H3,(H,28,29).
What are the key properties of N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine?
N-(1-ethylsulfonylpiperidin-3-yl)-6-[[2-[1-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine has a molecular weight of 530.65 g/mol, XLogP of 4.54, 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-(2-fluoroethyl)pyrazol-4-yl]-4-pyridinyl]oxy]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 87421264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).