2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole

C20H23FN4S — CID 67145823

IUPAC2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole
SMILESCn1cc(-c2ccc3nc(C4CC(N5CCC(F)CC5)C4)sc3c2)cn1
InChIInChI=1S/C20H23FN4S/c1-24-12-15(11-22-24)13-2-3-18-19(10-13)26-20(23-18)14-8-17(9-14)25-6-4-16(21)5-7-25/h2-3,10-12,14,16-17H,4-9H2,1H3
InChIKeySXZOVPVHAGJFFO-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.38
Rot. Bonds3

About 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole

2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole (PubChem CID 67145823) has the molecular formula C20H23FN4S and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole
PubChem CID67145823
Molecular FormulaC20H23FN4S
Molecular Weight370.50 g/mol
Exact Mass370.16
IUPAC Name2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole
SMILESCn1cc(-c2ccc3nc(C4CC(N5CCC(F)CC5)C4)sc3c2)cn1
InChIInChI=1S/C20H23FN4S/c1-24-12-15(11-22-24)13-2-3-18-19(10-13)26-20(23-18)14-8-17(9-14)25-6-4-16(21)5-7-25/h2-3,10-12,14,16-17H,4-9H2,1H3
InChIKeySXZOVPVHAGJFFO-UHFFFAOYSA-N
XLogP4.38
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole?
The IUPAC name of 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole (CID 67145823) is 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole?
The canonical SMILES for 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole is Cn1cc(-c2ccc3nc(C4CC(N5CCC(F)CC5)C4)sc3c2)cn1.
What is the InChIKey of 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole?
The InChIKey is SXZOVPVHAGJFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4S/c1-24-12-15(11-22-24)13-2-3-18-19(10-13)26-20(23-18)14-8-17(9-14)25-6-4-16(21)5-7-25/h2-3,10-12,14,16-17H,4-9H2,1H3.
What are the key properties of 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole?
2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole has a molecular weight of 370.50 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoropiperidin-1-yl)cyclobutyl]-6-(1-methylpyrazol-4-yl)-1,3-benzothiazole is sourced from PubChem (CID 67145823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).