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

C21H21N5O3S2 — CID 162675041

IUPAC6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CCN1c1ccc(C#N)cn1
InChIInChI=1S/C21H21N5O3S2/c1-15-13-25(8-9-26(15)19-6-5-16(11-22)12-23-19)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
InChIKeySIGJOEOOTHOPLI-UHFFFAOYSA-N
MW455.57 g/mol
LogP2.46
Rot. Bonds5

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

6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 162675041) 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]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID162675041
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESCC1CN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CCN1c1ccc(C#N)cn1
InChIInChI=1S/C21H21N5O3S2/c1-15-13-25(8-9-26(15)19-6-5-16(11-22)12-23-19)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
InChIKeySIGJOEOOTHOPLI-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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 162675041) is 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile is CC1CN(C(=O)CCS(=O)(=O)c2cccc3ncsc23)CCN1c1ccc(C#N)cn1.
What is the InChIKey of 6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is SIGJOEOOTHOPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-15-13-25(8-9-26(15)19-6-5-16(11-22)12-23-19)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]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[3-(1,3-benzothiazol-7-ylsulfonyl)propanoyl]-2-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]-2-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 162675041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).