6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one

C17H24N2OS — CID 65084450

IUPAC6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one
SMILESCCC1CCCC(Nc2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C17H24N2OS/c1-2-12-4-3-5-13(7-6-12)18-14-8-9-16-15(10-14)19-17(20)11-21-16/h8-10,12-13,18H,2-7,11H2,1H3,(H,19,20)
InChIKeyQJGLPDVPMPKRCO-UHFFFAOYSA-N
MW304.46 g/mol
LogP4.50
Rot. Bonds3

About 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one

6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one (PubChem CID 65084450) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one
PubChem CID65084450
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one
SMILESCCC1CCCC(Nc2ccc3c(c2)NC(=O)CS3)CC1
InChIInChI=1S/C17H24N2OS/c1-2-12-4-3-5-13(7-6-12)18-14-8-9-16-15(10-14)19-17(20)11-21-16/h8-10,12-13,18H,2-7,11H2,1H3,(H,19,20)
InChIKeyQJGLPDVPMPKRCO-UHFFFAOYSA-N
XLogP4.50
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one (CID 65084450) is 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one is CCC1CCCC(Nc2ccc3c(c2)NC(=O)CS3)CC1.
What is the InChIKey of 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one?
The InChIKey is QJGLPDVPMPKRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-2-12-4-3-5-13(7-6-12)18-14-8-9-16-15(10-14)19-17(20)11-21-16/h8-10,12-13,18H,2-7,11H2,1H3,(H,19,20).
What are the key properties of 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one?
6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one has a molecular weight of 304.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylcycloheptyl)amino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 65084450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).