7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

C16H18F3N3S — CID 91500079

IUPAC7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C(F)(F)F)N(Cc1nccs1)CCCC2N
InChIInChI=1S/C16H18F3N3S/c1-10-7-11-13(20)3-2-5-22(9-15-21-4-6-23-15)14(11)8-12(10)16(17,18)19/h4,6-8,13H,2-3,5,9,20H2,1H3
InChIKeySBKPLQSHQXGYIS-UHFFFAOYSA-N
MW341.40 g/mol
LogP4.27
Rot. Bonds2

About 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine

7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (PubChem CID 91500079) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.

Molecular Properties

Compound Name7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
PubChem CID91500079
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC Name7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
SMILESCc1cc2c(cc1C(F)(F)F)N(Cc1nccs1)CCCC2N
InChIInChI=1S/C16H18F3N3S/c1-10-7-11-13(20)3-2-5-22(9-15-21-4-6-23-15)14(11)8-12(10)16(17,18)19/h4,6-8,13H,2-3,5,9,20H2,1H3
InChIKeySBKPLQSHQXGYIS-UHFFFAOYSA-N
XLogP4.27
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
CID 90960631
2-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83213515
(5S)-N-[2-(2-aminoethyl)tetrazol-5-yl]-N-[[(3S)-3,5-bis(trifluoromethyl)cyclohexyl]methyl]-1-(cyclopropylmethyl)-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 143161333
N,N-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 141061386
2-[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl acetate
CID 11585433
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]acetic acid
CID 73061579
3,3-dimethyl-1-(1,3-thiazol-2-ylmethyl)piperidin-4-amine
CID 120781587
methyl 5-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]pyridine-3-carboxylate
CID 59432517
2-[[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 99947605
3-methyl-1-(1,3-thiazol-2-ylmethyl)piperazine-2,5-dione
CID 64966359
(1S)-7-fluoro-5-(trifluoromethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 131365388
2-[[(3aS,6aR)-4-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155838989

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The IUPAC name of 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine (CID 91500079) is 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine.
What is the SMILES notation for 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The canonical SMILES for 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is Cc1cc2c(cc1C(F)(F)F)N(Cc1nccs1)CCCC2N.
What is the InChIKey of 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
The InChIKey is SBKPLQSHQXGYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-10-7-11-13(20)3-2-5-22(9-15-21-4-6-23-15)14(11)8-12(10)16(17,18)19/h4,6-8,13H,2-3,5,9,20H2,1H3.
What are the key properties of 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine?
7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine has a molecular weight of 341.40 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepin-5-amine is sourced from PubChem (CID 91500079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).