7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one

C14H18N2OS — CID 116994640

IUPAC7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one
SMILESCC1(C)Sc2cc(C3(CN)CC3)ccc2NC1=O
InChIInChI=1S/C14H18N2OS/c1-13(2)12(17)16-10-4-3-9(7-11(10)18-13)14(8-15)5-6-14/h3-4,7H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyAFZMUMJOLFEQES-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.50
Rot. Bonds2

About 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one

7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one (PubChem CID 116994640) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one
PubChem CID116994640
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one
SMILESCC1(C)Sc2cc(C3(CN)CC3)ccc2NC1=O
InChIInChI=1S/C14H18N2OS/c1-13(2)12(17)16-10-4-3-9(7-11(10)18-13)14(8-15)5-6-14/h3-4,7H,5-6,8,15H2,1-2H3,(H,16,17)
InChIKeyAFZMUMJOLFEQES-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one (CID 116994640) is 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one is CC1(C)Sc2cc(C3(CN)CC3)ccc2NC1=O.
What is the InChIKey of 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one?
The InChIKey is AFZMUMJOLFEQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-13(2)12(17)16-10-4-3-9(7-11(10)18-13)14(8-15)5-6-14/h3-4,7H,5-6,8,15H2,1-2H3,(H,16,17).
What are the key properties of 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one?
7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one has a molecular weight of 262.38 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(aminomethyl)cyclopropyl]-2,2-dimethyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116994640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).