4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile

C20H19N5O3S2 — CID 162648854

IUPAC4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)ccn1
InChIInChI=1S/C20H19N5O3S2/c21-13-15-12-16(4-6-22-15)24-7-9-25(10-8-24)19(26)5-11-30(27,28)18-3-1-2-17-20(18)29-14-23-17/h1-4,6,12,14H,5,7-11H2
InChIKeyWBOMABYGDYZTPQ-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.08
Rot. Bonds5

About 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile

4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile (PubChem CID 162648854) has the molecular formula C20H19N5O3S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile
PubChem CID162648854
Molecular FormulaC20H19N5O3S2
Molecular Weight441.54 g/mol
Exact Mass441.09
IUPAC Name4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1cc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)ccn1
InChIInChI=1S/C20H19N5O3S2/c21-13-15-12-16(4-6-22-15)24-7-9-25(10-8-24)19(26)5-11-30(27,28)18-3-1-2-17-20(18)29-14-23-17/h1-4,6,12,14H,5,7-11H2
InChIKeyWBOMABYGDYZTPQ-UHFFFAOYSA-N
XLogP2.08
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile (CID 162648854) is 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile is N#Cc1cc(N2CCN(C(=O)CCS(=O)(=O)c3cccc4ncsc34)CC2)ccn1.
What is the InChIKey of 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile?
The InChIKey is WBOMABYGDYZTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S2/c21-13-15-12-16(4-6-22-15)24-7-9-25(10-8-24)19(26)5-11-30(27,28)18-3-1-2-17-20(18)29-14-23-17/h1-4,6,12,14H,5,7-11H2.
What are the key properties of 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile?
4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile has a molecular weight of 441.54 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]piperazin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 162648854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).