5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride

C24H24ClN5S — CID 71815380

IUPAC5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride
SMILESCN1CCN(c2ccc(-c3n[nH]c4c3Cc3sc(-c5cccnc5)cc3-4)cc2)CC1.Cl
InChIInChI=1S/C24H23N5S.ClH/c1-28-9-11-29(12-10-28)18-6-4-16(5-7-18)23-20-14-22-19(24(20)27-26-23)13-21(30-22)17-3-2-8-25-15-17;/h2-8,13,15H,9-12,14H2,1H3,(H,26,27);1H
InChIKeyLWJRVEBAZFTEGR-UHFFFAOYSA-N
MW450.01 g/mol
LogP4.95
Rot. Bonds3

About 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride

5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride (PubChem CID 71815380) has the molecular formula C24H24ClN5S and a molecular weight of 450.01 g/mol. Its IUPAC name is 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride.

Molecular Properties

Compound Name5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride
PubChem CID71815380
Molecular FormulaC24H24ClN5S
Molecular Weight450.01 g/mol
Exact Mass449.14
IUPAC Name5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride
SMILESCN1CCN(c2ccc(-c3n[nH]c4c3Cc3sc(-c5cccnc5)cc3-4)cc2)CC1.Cl
InChIInChI=1S/C24H23N5S.ClH/c1-28-9-11-29(12-10-28)18-6-4-16(5-7-18)23-20-14-22-19(24(20)27-26-23)13-21(30-22)17-3-2-8-25-15-17;/h2-8,13,15H,9-12,14H2,1H3,(H,26,27);1H
InChIKeyLWJRVEBAZFTEGR-UHFFFAOYSA-N
XLogP4.95
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.01
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride?
The IUPAC name of 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride (CID 71815380) is 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride.
What is the SMILES notation for 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride?
The canonical SMILES for 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride is CN1CCN(c2ccc(-c3n[nH]c4c3Cc3sc(-c5cccnc5)cc3-4)cc2)CC1.Cl.
What is the InChIKey of 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride?
The InChIKey is LWJRVEBAZFTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5S.ClH/c1-28-9-11-29(12-10-28)18-6-4-16(5-7-18)23-20-14-22-19(24(20)27-26-23)13-21(30-22)17-3-2-8-25-15-17;/h2-8,13,15H,9-12,14H2,1H3,(H,26,27);1H.
What are the key properties of 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride?
5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride has a molecular weight of 450.01 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylpiperazin-1-yl)phenyl]-10-pyridin-3-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;hydrochloride is sourced from PubChem (CID 71815380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).