11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine

C28H39F3N4S — CID 156745147

IUPAC11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCCN3CCCC3)CC1)C1=CCCCC=C1S2
InChIInChI=1S/C28H39F3N4S/c29-28(30,31)23-10-11-27-25(22-23)35(24-8-2-1-3-9-26(24)36-27)17-7-16-34-20-18-33(19-21-34)15-6-14-32-12-4-5-13-32/h8-11,22H,1-7,12-21H2
InChIKeyIHWFPKCKDDLFIC-UHFFFAOYSA-N
MW520.71 g/mol
LogP6.06
Rot. Bonds8

About 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine

11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine (PubChem CID 156745147) has the molecular formula C28H39F3N4S and a molecular weight of 520.71 g/mol. Its IUPAC name is 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine.

Molecular Properties

Compound Name11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine
PubChem CID156745147
Molecular FormulaC28H39F3N4S
Molecular Weight520.71 g/mol
Exact Mass520.28
IUPAC Name11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine
SMILESFC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCCN3CCCC3)CC1)C1=CCCCC=C1S2
InChIInChI=1S/C28H39F3N4S/c29-28(30,31)23-10-11-27-25(22-23)35(24-8-2-1-3-9-26(24)36-27)17-7-16-34-20-18-33(19-21-34)15-6-14-32-12-4-5-13-32/h8-11,22H,1-7,12-21H2
InChIKeyIHWFPKCKDDLFIC-UHFFFAOYSA-N
XLogP6.06
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine?
The IUPAC name of 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine (CID 156745147) is 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine.
What is the SMILES notation for 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine?
The canonical SMILES for 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine is FC(F)(F)c1ccc2c(c1)N(CCCN1CCN(CCCN3CCCC3)CC1)C1=CCCCC=C1S2.
What is the InChIKey of 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine?
The InChIKey is IHWFPKCKDDLFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N4S/c29-28(30,31)23-10-11-27-25(22-23)35(24-8-2-1-3-9-26(24)36-27)17-7-16-34-20-18-33(19-21-34)15-6-14-32-12-4-5-13-32/h8-11,22H,1-7,12-21H2.
What are the key properties of 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine?
11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine has a molecular weight of 520.71 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)-8,9-dihydro-7H-cyclohepta[b][1,4]benzothiazine is sourced from PubChem (CID 156745147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).