4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile

C20H17N3S — CID 22100953

IUPAC4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H17N3S/c21-13-15-5-7-16(8-6-15)14-23-11-9-17(10-12-23)20-22-18-3-1-2-4-19(18)24-20/h1-9H,10-12,14H2
InChIKeyYLMAKJQOMLFYTO-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.46
Rot. Bonds3

About 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile

4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile (PubChem CID 22100953) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile
PubChem CID22100953
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC Name4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C20H17N3S/c21-13-15-5-7-16(8-6-15)14-23-11-9-17(10-12-23)20-22-18-3-1-2-4-19(18)24-20/h1-9H,10-12,14H2
InChIKeyYLMAKJQOMLFYTO-UHFFFAOYSA-N
XLogP4.46
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile (CID 22100953) is 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC=C(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile?
The InChIKey is YLMAKJQOMLFYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c21-13-15-5-7-16(8-6-15)14-23-11-9-17(10-12-23)20-22-18-3-1-2-4-19(18)24-20/h1-9H,10-12,14H2.
What are the key properties of 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile?
4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile has a molecular weight of 331.44 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 22100953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).