9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine

C24H27N3S — CID 10500562

IUPAC9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine
SMILESCN1CCN(Cc2ccc3n2Cc2ccccc2SC3c2ccccc2)CC1
InChIInChI=1S/C24H27N3S/c1-25-13-15-26(16-14-25)18-21-11-12-22-24(19-7-3-2-4-8-19)28-23-10-6-5-9-20(23)17-27(21)22/h2-12,24H,13-18H2,1H3
InChIKeyZGTWROLAOLNDGR-UHFFFAOYSA-N
MW389.57 g/mol
LogP4.48
Rot. Bonds3

About 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine

9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine (PubChem CID 10500562) has the molecular formula C24H27N3S and a molecular weight of 389.57 g/mol. Its IUPAC name is 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine.

Molecular Properties

Compound Name9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine
PubChem CID10500562
Molecular FormulaC24H27N3S
Molecular Weight389.57 g/mol
Exact Mass389.19
IUPAC Name9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine
SMILESCN1CCN(Cc2ccc3n2Cc2ccccc2SC3c2ccccc2)CC1
InChIInChI=1S/C24H27N3S/c1-25-13-15-26(16-14-25)18-21-11-12-22-24(19-7-3-2-4-8-19)28-23-10-6-5-9-20(23)17-27(21)22/h2-12,24H,13-18H2,1H3
InChIKeyZGTWROLAOLNDGR-UHFFFAOYSA-N
XLogP4.48
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine?
The IUPAC name of 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine (CID 10500562) is 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine.
What is the SMILES notation for 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine?
The canonical SMILES for 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine is CN1CCN(Cc2ccc3n2Cc2ccccc2SC3c2ccccc2)CC1.
What is the InChIKey of 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine?
The InChIKey is ZGTWROLAOLNDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3S/c1-25-13-15-26(16-14-25)18-21-11-12-22-24(19-7-3-2-4-8-19)28-23-10-6-5-9-20(23)17-27(21)22/h2-12,24H,13-18H2,1H3.
What are the key properties of 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine?
9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine has a molecular weight of 389.57 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methylpiperazin-1-yl)methyl]-6-phenyl-6,11-dihydropyrrolo[2,1-c][1,4]benzothiazepine is sourced from PubChem (CID 10500562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).