[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone

C20H19N3OS — CID 129359138

IUPAC[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone
SMILESC[C@H]1[C@@H](c2ccccc2)c2ccccc2CCN1C(=O)c1csnn1
InChIInChI=1S/C20H19N3OS/c1-14-19(16-8-3-2-4-9-16)17-10-6-5-7-15(17)11-12-23(14)20(24)18-13-25-22-21-18/h2-10,13-14,19H,11-12H2,1H3/t14-,19-/m0/s1
InChIKeyJOQXCUFYGYMOPU-LIRRHRJNSA-N
MW349.46 g/mol
LogP3.76
Rot. Bonds2

About [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone

[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone (PubChem CID 129359138) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone
PubChem CID129359138
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone
SMILESC[C@H]1[C@@H](c2ccccc2)c2ccccc2CCN1C(=O)c1csnn1
InChIInChI=1S/C20H19N3OS/c1-14-19(16-8-3-2-4-9-16)17-10-6-5-7-15(17)11-12-23(14)20(24)18-13-25-22-21-18/h2-10,13-14,19H,11-12H2,1H3/t14-,19-/m0/s1
InChIKeyJOQXCUFYGYMOPU-LIRRHRJNSA-N
XLogP3.76
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-oxoethyl]urea
CID 129358618
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 131688216
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)thiadiazole-4-carboxamide
CID 65216329
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(thiadiazol-4-yl)ethanone
CID 114984049
(5-cyclopropyl-6-methylpyridazin-3-yl)-[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 146596366
2-(2-amino-1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 62789153
1-phenyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 18477073
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 120631607
2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80518587
2-(5-tert-butyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212960

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone?
The IUPAC name of [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone (CID 129359138) is [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone.
What is the SMILES notation for [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone?
The canonical SMILES for [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone is C[C@H]1[C@@H](c2ccccc2)c2ccccc2CCN1C(=O)c1csnn1.
What is the InChIKey of [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone?
The InChIKey is JOQXCUFYGYMOPU-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-14-19(16-8-3-2-4-9-16)17-10-6-5-7-15(17)11-12-23(14)20(24)18-13-25-22-21-18/h2-10,13-14,19H,11-12H2,1H3/t14-,19-/m0/s1.
What are the key properties of [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone?
[(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone has a molecular weight of 349.46 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 129359138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).