2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile

C19H17FN4S — CID 71883473

IUPAC2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H17FN4S/c20-15-4-3-6-16(14(15)12-21)22-13-8-10-24(11-9-13)19-23-17-5-1-2-7-18(17)25-19/h1-7,13,22H,8-11H2
InChIKeyUBGBMJYGHAVQEC-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.39
Rot. Bonds3

About 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile

2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile (PubChem CID 71883473) has the molecular formula C19H17FN4S and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile
PubChem CID71883473
Molecular FormulaC19H17FN4S
Molecular Weight352.44 g/mol
Exact Mass352.12
IUPAC Name2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1NC1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H17FN4S/c20-15-4-3-6-16(14(15)12-21)22-13-8-10-24(11-9-13)19-23-17-5-1-2-7-18(17)25-19/h1-7,13,22H,8-11H2
InChIKeyUBGBMJYGHAVQEC-UHFFFAOYSA-N
XLogP4.39
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile (CID 71883473) is 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile is N#Cc1c(F)cccc1NC1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile?
The InChIKey is UBGBMJYGHAVQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4S/c20-15-4-3-6-16(14(15)12-21)22-13-8-10-24(11-9-13)19-23-17-5-1-2-7-18(17)25-19/h1-7,13,22H,8-11H2.
What are the key properties of 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile?
2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile has a molecular weight of 352.44 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]amino]-6-fluorobenzonitrile is sourced from PubChem (CID 71883473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).