(6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine

C16H18ClN3S — CID 11529837

IUPAC(6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
SMILESClc1ccc2c(c1)[C@H](N1CCNCC1)Cn1cccc1S2
InChIInChI=1S/C16H18ClN3S/c17-12-3-4-15-13(10-12)14(19-8-5-18-6-9-19)11-20-7-1-2-16(20)21-15/h1-4,7,10,14,18H,5-6,8-9,11H2/t14-/m1/s1
InChIKeyDEMLSNUVJPOXHO-CQSZACIVSA-N
MW319.86 g/mol
LogP3.25
Rot. Bonds1

About (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine

(6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine (PubChem CID 11529837) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine.

Molecular Properties

Compound Name(6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
PubChem CID11529837
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name(6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine
SMILESClc1ccc2c(c1)[C@H](N1CCNCC1)Cn1cccc1S2
InChIInChI=1S/C16H18ClN3S/c17-12-3-4-15-13(10-12)14(19-8-5-18-6-9-19)11-20-7-1-2-16(20)21-15/h1-4,7,10,14,18H,5-6,8-9,11H2/t14-/m1/s1
InChIKeyDEMLSNUVJPOXHO-CQSZACIVSA-N
XLogP3.25
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
The IUPAC name of (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine (CID 11529837) is (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine.
What is the SMILES notation for (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
The canonical SMILES for (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine is Clc1ccc2c(c1)[C@H](N1CCNCC1)Cn1cccc1S2.
What is the InChIKey of (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
The InChIKey is DEMLSNUVJPOXHO-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18ClN3S/c17-12-3-4-15-13(10-12)14(19-8-5-18-6-9-19)11-20-7-1-2-16(20)21-15/h1-4,7,10,14,18H,5-6,8-9,11H2/t14-/m1/s1.
What are the key properties of (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine?
(6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine has a molecular weight of 319.86 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-chloro-6-piperazin-1-yl-5,6-dihydropyrrolo[2,1-b][1,3]benzothiazepine is sourced from PubChem (CID 11529837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).