(6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine

C17H21N3S — CID 10851717

IUPAC(6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
SMILESCN1CCN([C@@H]2Cn3cccc3Sc3ccccc32)CC1
InChIInChI=1S/C17H21N3S/c1-18-9-11-19(12-10-18)15-13-20-8-4-7-17(20)21-16-6-3-2-5-14(15)16/h2-8,15H,9-13H2,1H3/t15-/m1/s1
InChIKeyPUSGNVOFKAPWQM-OAHLLOKOSA-N
MW299.44 g/mol
LogP2.94
Rot. Bonds1

About (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine

(6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine (PubChem CID 10851717) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine.

Molecular Properties

Compound Name(6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
PubChem CID10851717
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name(6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
SMILESCN1CCN([C@@H]2Cn3cccc3Sc3ccccc32)CC1
InChIInChI=1S/C17H21N3S/c1-18-9-11-19(12-10-18)15-13-20-8-4-7-17(20)21-16-6-3-2-5-14(15)16/h2-8,15H,9-13H2,1H3/t15-/m1/s1
InChIKeyPUSGNVOFKAPWQM-OAHLLOKOSA-N
XLogP2.94
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
The IUPAC name of (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine (CID 10851717) is (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine.
What is the SMILES notation for (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
The canonical SMILES for (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine is CN1CCN([C@@H]2Cn3cccc3Sc3ccccc32)CC1.
What is the InChIKey of (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
The InChIKey is PUSGNVOFKAPWQM-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3S/c1-18-9-11-19(12-10-18)15-13-20-8-4-7-17(20)21-16-6-3-2-5-14(15)16/h2-8,15H,9-13H2,1H3/t15-/m1/s1.
What are the key properties of (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
(6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine has a molecular weight of 299.44 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(4-methylpiperazin-1-yl)-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine is sourced from PubChem (CID 10851717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).