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

C22H23N5O3S2 — CID 162643683

IUPAC6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1(C)CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIInChI=1S/C22H23N5O3S2/c1-22(2)14-26(19-7-6-16(12-23)13-24-19)9-10-27(22)20(28)8-11-32(29,30)18-5-3-4-17-21(18)31-15-25-17/h3-7,13,15H,8-11,14H2,1-2H3
InChIKeyDXZVRMFDDKCSOU-UHFFFAOYSA-N
MW469.59 g/mol
LogP2.85
Rot. Bonds5

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

6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162643683) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162643683
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1(C)CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12
InChIInChI=1S/C22H23N5O3S2/c1-22(2)14-26(19-7-6-16(12-23)13-24-19)9-10-27(22)20(28)8-11-32(29,30)18-5-3-4-17-21(18)31-15-25-17/h3-7,13,15H,8-11,14H2,1-2H3
InChIKeyDXZVRMFDDKCSOU-UHFFFAOYSA-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-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile (CID 162643683) is 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile is CC1(C)CN(c2ccc(C#N)cn2)CCN1C(=O)CCS(=O)(=O)c1cccc2ncsc12.
What is the InChIKey of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is DXZVRMFDDKCSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-22(2)14-26(19-7-6-16(12-23)13-24-19)9-10-27(22)20(28)8-11-32(29,30)18-5-3-4-17-21(18)31-15-25-17/h3-7,13,15H,8-11,14H2,1-2H3.
What are the key properties of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-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-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-3,3-dimethylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162643683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).