N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine

C19H23F3N2S — CID 16725075

IUPACN,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine
SMILESC=C/C(=C\C1=C(C)Sc2ccccc2N1CCCN(C)C)C(F)(F)F
InChIInChI=1S/C19H23F3N2S/c1-5-15(19(20,21)22)13-17-14(2)25-18-10-7-6-9-16(18)24(17)12-8-11-23(3)4/h5-7,9-10,13H,1,8,11-12H2,2-4H3/b15-13+
InChIKeyKNETXWKMGDBCTM-FYWRMAATSA-N
MW368.47 g/mol
LogP5.46
Rot. Bonds6

About N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine

N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine (PubChem CID 16725075) has the molecular formula C19H23F3N2S and a molecular weight of 368.47 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine
PubChem CID16725075
Molecular FormulaC19H23F3N2S
Molecular Weight368.47 g/mol
Exact Mass368.15
IUPAC NameN,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine
SMILESC=C/C(=C\C1=C(C)Sc2ccccc2N1CCCN(C)C)C(F)(F)F
InChIInChI=1S/C19H23F3N2S/c1-5-15(19(20,21)22)13-17-14(2)25-18-10-7-6-9-16(18)24(17)12-8-11-23(3)4/h5-7,9-10,13H,1,8,11-12H2,2-4H3/b15-13+
InChIKeyKNETXWKMGDBCTM-FYWRMAATSA-N
XLogP5.46
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(+-)-Trimeprazine
CID 5574
Promazine
CID 4926
Triflupromazine
CID 5568
Promazine Hydrochloride
CID 5887
10H-Phenothiazine-10-propanamine, N,N-dimethyl-2-(trifluoromethyl)-, monohydrochloride
CID 66069
Trifluomeprazine
CID 72136
Phenothiazine, 10-(2,2-dimethyl-3-dimethylaminopropyl)-
CID 78038
10-(2-Methyl-allyl)-10H-phenothiazine
CID 788107
10-(3-(Diethylamino)propyl)phenothiazine
CID 853900
N,N,N'-trimethyl-N'-(3-phenothiazin-10-ylpropyl)propane-1,3-diamine
CID 44581408
N,N-diethyl-N-[4-(10H-phenothiazin-10-yl)butyl]amine
CID 2835427
10H-Phenothiazine-10-butanamine, N,N-dimethyl-
CID 9966053

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine (CID 16725075) is N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine is C=C/C(=C\C1=C(C)Sc2ccccc2N1CCCN(C)C)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine?
The InChIKey is KNETXWKMGDBCTM-FYWRMAATSA-N. The full InChI is InChI=1S/C19H23F3N2S/c1-5-15(19(20,21)22)13-17-14(2)25-18-10-7-6-9-16(18)24(17)12-8-11-23(3)4/h5-7,9-10,13H,1,8,11-12H2,2-4H3/b15-13+.
What are the key properties of N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine?
N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine has a molecular weight of 368.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-methyl-3-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]-1,4-benzothiazin-4-yl]propan-1-amine is sourced from PubChem (CID 16725075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).