6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile

C22H23N5O3S2 — CID 162676450

IUPAC6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)C[C@@H](C)N1c1ccc(C#N)cn1
InChIInChI=1S/C22H23N5O3S2/c1-15-12-26(13-16(2)27(15)20-7-6-17(10-23)11-24-20)21(28)8-9-32(29,30)19-5-3-4-18-22(19)31-14-25-18/h3-7,11,14-16H,8-9,12-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyAVXNNGXERKUCFJ-HZPDHXFCSA-N
MW469.59 g/mol
LogP2.85
Rot. Bonds5

About 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile

6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162676450) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162676450
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)C[C@@H](C)N1c1ccc(C#N)cn1
InChIInChI=1S/C22H23N5O3S2/c1-15-12-26(13-16(2)27(15)20-7-6-17(10-23)11-24-20)21(28)8-9-32(29,30)19-5-3-4-18-22(19)31-14-25-18/h3-7,11,14-16H,8-9,12-13H2,1-2H3/t15-,16-/m1/s1
InChIKeyAVXNNGXERKUCFJ-HZPDHXFCSA-N
XLogP2.85
TPSA107.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile (CID 162676450) is 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile is C[C@@H]1CN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)C[C@@H](C)N1c1ccc(C#N)cn1.
What is the InChIKey of 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AVXNNGXERKUCFJ-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-15-12-26(13-16(2)27(15)20-7-6-17(10-23)11-24-20)21(28)8-9-32(29,30)19-5-3-4-18-22(19)31-14-25-18/h3-7,11,14-16H,8-9,12-13H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,6R)-4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2,6-dimethylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162676450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).