5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine

C17H18N4S — CID 10335576

IUPAC5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine
SMILESCN1CCN(C2=Nc3ccccc3Sc3ncccc32)CC1
InChIInChI=1S/C17H18N4S/c1-20-9-11-21(12-10-20)16-13-5-4-8-18-17(13)22-15-7-3-2-6-14(15)19-16/h2-8H,9-12H2,1H3
InChIKeyVJNQLNPFELPXCU-UHFFFAOYSA-N
MW310.43 g/mol
LogP2.87
Rot. Bonds

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

5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine (PubChem CID 10335576) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine.

Molecular Properties

Compound Name5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine
PubChem CID10335576
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine
SMILESCN1CCN(C2=Nc3ccccc3Sc3ncccc32)CC1
InChIInChI=1S/C17H18N4S/c1-20-9-11-21(12-10-20)16-13-5-4-8-18-17(13)22-15-7-3-2-6-14(15)19-16/h2-8H,9-12H2,1H3
InChIKeyVJNQLNPFELPXCU-UHFFFAOYSA-N
XLogP2.87
TPSA31.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 131990
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CID 9972693
CID 9972693
CID 10360174
CID 10360174
CID 3051463
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CID 3051455
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CID 3051456
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CID 24871313
CID 24871313
CID 48052
CID 48052

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine?
The IUPAC name of 5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine (CID 10335576) is 5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine.
What is the SMILES notation for 5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine?
The canonical SMILES for 5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine is CN1CCN(C2=Nc3ccccc3Sc3ncccc32)CC1.
What is the InChIKey of 5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine?
The InChIKey is VJNQLNPFELPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c1-20-9-11-21(12-10-20)16-13-5-4-8-18-17(13)22-15-7-3-2-6-14(15)19-16/h2-8H,9-12H2,1H3.
What are the key properties of 5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine?
5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine has a molecular weight of 310.43 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylpiperazin-1-yl)pyrido[2,3-b][1,5]benzothiazepine is sourced from PubChem (CID 10335576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).