N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine

C16H17F3N2S2 — CID 15555808

IUPACN,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine
SMILESCN(C)CCCN1c2cscc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N2S2/c1-20(2)6-3-7-21-12-8-11(16(17,18)19)4-5-14(12)23-15-10-22-9-13(15)21/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyNEGMXFBXVHIIRN-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.32
Rot. Bonds4

About N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine

N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine (PubChem CID 15555808) has the molecular formula C16H17F3N2S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine
PubChem CID15555808
Molecular FormulaC16H17F3N2S2
Molecular Weight358.45 g/mol
Exact Mass358.08
IUPAC NameN,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine
SMILESCN(C)CCCN1c2cscc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H17F3N2S2/c1-20(2)6-3-7-21-12-8-11(16(17,18)19)4-5-14(12)23-15-10-22-9-13(15)21/h4-5,8-10H,3,6-7H2,1-2H3
InChIKeyNEGMXFBXVHIIRN-UHFFFAOYSA-N
XLogP5.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine with MolForge

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Related Compounds

N,N-dimethyl-3-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
CID 10089109
3-(2-methoxyphenothiazin-10-yl)-N,N-dimethylpropan-1-amine
CID 18847
8-chloro-10-[3-(dimethylamino)propyl]phenothiazine-1,3-diol
CID 12519492
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
methyl-[3-[4-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]piperidin-1-yl]propyl]carbamic acid
CID 68627838
cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 66552592
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810
(3S,6R)-2-(hydroxymethyl)-6-[2-[methyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]amino]ethyl]oxane-3,4-diol
CID 153351273
(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 16729206

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine (CID 15555808) is N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine is CN(C)CCCN1c2cscc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine?
The InChIKey is NEGMXFBXVHIIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2S2/c1-20(2)6-3-7-21-12-8-11(16(17,18)19)4-5-14(12)23-15-10-22-9-13(15)21/h4-5,8-10H,3,6-7H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine?
N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine has a molecular weight of 358.45 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[7-(trifluoromethyl)thieno[3,4-b][1,4]benzothiazin-9-yl]propan-1-amine is sourced from PubChem (CID 15555808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).