5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile

C18H15N5OS — CID 70707884

IUPAC5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C18H15N5OS/c19-11-14-6-5-13(12-20-14)17(24)22-7-9-23(10-8-22)18-21-15-3-1-2-4-16(15)25-18/h1-6,12H,7-10H2
InChIKeySHUCLZYYVOYAIT-UHFFFAOYSA-N
MW349.42 g/mol
LogP2.53
Rot. Bonds2

About 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile

5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile (PubChem CID 70707884) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
PubChem CID70707884
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC Name5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1
InChIInChI=1S/C18H15N5OS/c19-11-14-6-5-13(12-20-14)17(24)22-7-9-23(10-8-22)18-21-15-3-1-2-4-16(15)25-18/h1-6,12H,7-10H2
InChIKeySHUCLZYYVOYAIT-UHFFFAOYSA-N
XLogP2.53
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 72849189
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,1,3-benzoxadiazol-5-yl)methanone
CID 70706577
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70781900
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
5-[4-(1,3-benzothiazol-2-yl)-1,4-diazepane-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 72936868
[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539111

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile (CID 70707884) is 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile is N#Cc1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cn1.
What is the InChIKey of 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile?
The InChIKey is SHUCLZYYVOYAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5OS/c19-11-14-6-5-13(12-20-14)17(24)22-7-9-23(10-8-22)18-21-15-3-1-2-4-16(15)25-18/h1-6,12H,7-10H2.
What are the key properties of 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile?
5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile has a molecular weight of 349.42 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 70707884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).