4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile

C22H22ClN3O2S — CID 55470957

IUPAC4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1
InChIInChI=1S/C22H22ClN3O2S/c23-17-3-6-21-20(11-17)25-22(29-21)16-7-9-26(10-8-16)13-18(27)14-28-19-4-1-15(12-24)2-5-19/h1-6,11,16,18,27H,7-10,13-14H2
InChIKeyNSINIFMUMPZRPC-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.44
Rot. Bonds6

About 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile

4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile (PubChem CID 55470957) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
PubChem CID55470957
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1
InChIInChI=1S/C22H22ClN3O2S/c23-17-3-6-21-20(11-17)25-22(29-21)16-7-9-26(10-8-16)13-18(27)14-28-19-4-1-15(12-24)2-5-19/h1-6,11,16,18,27H,7-10,13-14H2
InChIKeyNSINIFMUMPZRPC-UHFFFAOYSA-N
XLogP4.44
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile (CID 55470957) is 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CN2CCC(c3nc4cc(Cl)ccc4s3)CC2)cc1.
What is the InChIKey of 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is NSINIFMUMPZRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-17-3-6-21-20(11-17)25-22(29-21)16-7-9-26(10-8-16)13-18(27)14-28-19-4-1-15(12-24)2-5-19/h1-6,11,16,18,27H,7-10,13-14H2.
What are the key properties of 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile?
4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 427.96 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55470957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).