N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C23H24N4OS — CID 25396016

IUPACN-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc4c(s3)-c3ccccc3CC4)cn2)CC1
InChIInChI=1S/C23H24N4OS/c1-26-10-12-27(13-11-26)21-9-8-18(15-24-21)25-23(28)20-14-17-7-6-16-4-2-3-5-19(16)22(17)29-20/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,25,28)
InChIKeyCZEWUFONJLVVBT-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.91
Rot. Bonds3

About N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 25396016) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID25396016
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC NameN-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3cc4c(s3)-c3ccccc3CC4)cn2)CC1
InChIInChI=1S/C23H24N4OS/c1-26-10-12-27(13-11-26)21-9-8-18(15-24-21)25-23(28)20-14-17-7-6-16-4-2-3-5-19(16)22(17)29-20/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,25,28)
InChIKeyCZEWUFONJLVVBT-UHFFFAOYSA-N
XLogP3.91
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 25396016) is N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is CN1CCN(c2ccc(NC(=O)c3cc4c(s3)-c3ccccc3CC4)cn2)CC1.
What is the InChIKey of N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is CZEWUFONJLVVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-26-10-12-27(13-11-26)21-9-8-18(15-24-21)25-23(28)20-14-17-7-6-16-4-2-3-5-19(16)22(17)29-20/h2-5,8-9,14-15H,6-7,10-13H2,1H3,(H,25,28).
What are the key properties of N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 25396016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).