2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile

C19H19N5S — CID 34041760

IUPAC2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](c1nc2ccccc2s1)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C19H19N5S/c1-14(19-22-16-6-2-3-7-17(16)25-19)23-9-11-24(12-10-23)18-15(13-20)5-4-8-21-18/h2-8,14H,9-12H2,1H3/t14-/m0/s1
InChIKeyMOVHVERATAQDLH-AWEZNQCLSA-N
MW349.46 g/mol
LogP3.45
Rot. Bonds3

About 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 34041760) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID34041760
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H](c1nc2ccccc2s1)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C19H19N5S/c1-14(19-22-16-6-2-3-7-17(16)25-19)23-9-11-24(12-10-23)18-15(13-20)5-4-8-21-18/h2-8,14H,9-12H2,1H3/t14-/m0/s1
InChIKeyMOVHVERATAQDLH-AWEZNQCLSA-N
XLogP3.45
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 34041760) is 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile is C[C@@H](c1nc2ccccc2s1)N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is MOVHVERATAQDLH-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19N5S/c1-14(19-22-16-6-2-3-7-17(16)25-19)23-9-11-24(12-10-23)18-15(13-20)5-4-8-21-18/h2-8,14H,9-12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 349.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 34041760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).