(3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C15H19N5OS — CID 99832129

IUPAC(3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)n1nnnc1CS[C@@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C15H19N5OS/c1-10(2)20-14(17-18-19-20)9-22-13-8-7-11-5-3-4-6-12(11)16-15(13)21/h3-6,10,13H,7-9H2,1-2H3,(H,16,21)/t13-/m1/s1
InChIKeyDSENLZCFBSFHMO-CYBMUJFWSA-N
MW317.42 g/mol
LogP2.44
Rot. Bonds4

About (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 99832129) has the molecular formula C15H19N5OS and a molecular weight of 317.42 g/mol. Its IUPAC name is (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID99832129
Molecular FormulaC15H19N5OS
Molecular Weight317.42 g/mol
Exact Mass317.13
IUPAC Name(3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCC(C)n1nnnc1CS[C@@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C15H19N5OS/c1-10(2)20-14(17-18-19-20)9-22-13-8-7-11-5-3-4-6-12(11)16-15(13)21/h3-6,10,13H,7-9H2,1-2H3,(H,16,21)/t13-/m1/s1
InChIKeyDSENLZCFBSFHMO-CYBMUJFWSA-N
XLogP2.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-3-[(5-ethyl-1,3,4-thiadiazol-2-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 100704023
N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42535801
3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066920
(3R)-3-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29137109
3-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42651827
(3S)-3-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 39338285
N-cyclopropyl-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42581316
(3R)-3-[1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]tetrazol-5-yl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 99994956
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
CID 42234679
N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42234745
(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-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 29135686

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 99832129) is (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is CC(C)n1nnnc1CS[C@@H]1CCc2ccccc2NC1=O.
What is the InChIKey of (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is DSENLZCFBSFHMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19N5OS/c1-10(2)20-14(17-18-19-20)9-22-13-8-7-11-5-3-4-6-12(11)16-15(13)21/h3-6,10,13H,7-9H2,1-2H3,(H,16,21)/t13-/m1/s1.
What are the key properties of (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 317.42 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1-propan-2-yltetrazol-5-yl)methylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 99832129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).