(3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C18H23N3O2S — CID 99824408

IUPAC(3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOCCn1c(S[C@H]2CCc3ccccc3NC2=O)nc(C)c1C
InChIInChI=1S/C18H23N3O2S/c1-12-13(2)21(10-11-23-3)18(19-12)24-16-9-8-14-6-4-5-7-15(14)20-17(16)22/h4-7,16H,8-11H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyKFWHTAWQFLBGLE-INIZCTEOSA-N
MW345.47 g/mol
LogP3.19
Rot. Bonds5

About (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 99824408) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID99824408
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCOCCn1c(S[C@H]2CCc3ccccc3NC2=O)nc(C)c1C
InChIInChI=1S/C18H23N3O2S/c1-12-13(2)21(10-11-23-3)18(19-12)24-16-9-8-14-6-4-5-7-15(14)20-17(16)22/h4-7,16H,8-11H2,1-3H3,(H,20,22)/t16-/m0/s1
InChIKeyKFWHTAWQFLBGLE-INIZCTEOSA-N
XLogP3.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686
(3S)-3-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29140891
(3S)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39338285
(3S)-3-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124726082
(3R)-3-[[5-(2-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29134592
(3R)-3-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39350973
(3S)-3-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124623256
(3R)-3-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29131182
3-[[4-cyclopropyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42652072
(3R)-3-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124619863
(3R)-3-naphthalen-2-ylsulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39348875
(3R)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39336777

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 99824408) is (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is COCCn1c(S[C@H]2CCc3ccccc3NC2=O)nc(C)c1C.
What is the InChIKey of (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is KFWHTAWQFLBGLE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-12-13(2)21(10-11-23-3)18(19-12)24-16-9-8-14-6-4-5-7-15(14)20-17(16)22/h4-7,16H,8-11H2,1-3H3,(H,20,22)/t16-/m0/s1.
What are the key properties of (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 345.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(2-methoxyethyl)-4,5-dimethylimidazol-2-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 99824408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).