(2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone

C19H17F3N4O2S — CID 71796372

IUPAC(2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
SMILESCOc1ncccc1C(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1
InChIInChI=1S/C19H17F3N4O2S/c1-28-16-12(4-3-7-23-16)17(27)25-8-10-26(11-9-25)18-24-15-13(19(20,21)22)5-2-6-14(15)29-18/h2-7H,8-11H2,1H3
InChIKeyGHYXGEDBSDTVRO-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.68
Rot. Bonds3

About (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone

(2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone (PubChem CID 71796372) has the molecular formula C19H17F3N4O2S and a molecular weight of 422.43 g/mol. Its IUPAC name is (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
PubChem CID71796372
Molecular FormulaC19H17F3N4O2S
Molecular Weight422.43 g/mol
Exact Mass422.10
IUPAC Name(2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
SMILESCOc1ncccc1C(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1
InChIInChI=1S/C19H17F3N4O2S/c1-28-16-12(4-3-7-23-16)17(27)25-8-10-26(11-9-25)18-24-15-13(19(20,21)22)5-2-6-14(15)29-18/h2-7H,8-11H2,1H3
InChIKeyGHYXGEDBSDTVRO-UHFFFAOYSA-N
XLogP3.68
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone (CID 71796372) is (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone is COc1ncccc1C(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1.
What is the InChIKey of (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone?
The InChIKey is GHYXGEDBSDTVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S/c1-28-16-12(4-3-7-23-16)17(27)25-8-10-26(11-9-25)18-24-15-13(19(20,21)22)5-2-6-14(15)29-18/h2-7H,8-11H2,1H3.
What are the key properties of (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone?
(2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone has a molecular weight of 422.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-3-pyridinyl)-[4-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 71796372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).