6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C21H21N5O3S2 — CID 162654520

IUPAC6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIInChI=1S/C21H21N5O3S2/c1-15-13-25(19-6-5-16(11-22)12-23-19)8-9-26(15)20(27)7-10-31(28,29)18-4-2-3-17-21(18)30-14-24-17/h2-6,12,14-15H,7-10,13H2,1H3
InChIKeyYITGBBSEPQMBHB-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.46
Rot. Bonds5

About 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162654520) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162654520
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIInChI=1S/C21H21N5O3S2/c1-15-13-25(19-6-5-16(11-22)12-23-19)8-9-26(15)20(27)7-10-31(28,29)18-4-2-3-17-21(18)30-14-24-17/h2-6,12,14-15H,7-10,13H2,1H3
InChIKeyYITGBBSEPQMBHB-UHFFFAOYSA-N
XLogP2.46
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 162654520) is 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is CC1CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12.
What is the InChIKey of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is YITGBBSEPQMBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-15-13-25(19-6-5-16(11-22)12-23-19)8-9-26(15)20(27)7-10-31(28,29)18-4-2-3-17-21(18)30-14-24-17/h2-6,12,14-15H,7-10,13H2,1H3.
What are the key properties of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 455.57 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162654520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).