N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide

C18H26N2O2S — CID 42234745

IUPACN-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
SMILESCC(C)CCNC(=O)CCS[C@@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C18H26N2O2S/c1-13(2)9-11-19-17(21)10-12-23-16-8-7-14-5-3-4-6-15(14)20-18(16)22/h3-6,13,16H,7-12H2,1-2H3,(H,19,21)(H,20,22)/t16-/m1/s1
InChIKeyHXPDKMYDSAJLMU-MRXNPFEDSA-N
MW334.49 g/mol
LogP3.23
Rot. Bonds7

About N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide

N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide (PubChem CID 42234745) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
PubChem CID42234745
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC NameN-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
SMILESCC(C)CCNC(=O)CCS[C@@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C18H26N2O2S/c1-13(2)9-11-19-17(21)10-12-23-16-8-7-14-5-3-4-6-15(14)20-18(16)22/h3-6,13,16H,7-12H2,1-2H3,(H,19,21)(H,20,22)/t16-/m1/s1
InChIKeyHXPDKMYDSAJLMU-MRXNPFEDSA-N
XLogP3.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide 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

N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42535801
N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42568876
3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
CID 29129694
N-(2-methoxyphenyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42581908
N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 29131514
N-(3-acetylphenyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide
CID 42650176
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 42234722
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
CID 42234679
N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42571057
N-(4-methyl-1,3-thiazol-2-yl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42571212
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42534154
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 42234728

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide (CID 42234745) is N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide is CC(C)CCNC(=O)CCS[C@@H]1CCc2ccccc2NC1=O.
What is the InChIKey of N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide?
The InChIKey is HXPDKMYDSAJLMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-13(2)9-11-19-17(21)10-12-23-16-8-7-14-5-3-4-6-15(14)20-18(16)22/h3-6,13,16H,7-12H2,1-2H3,(H,19,21)(H,20,22)/t16-/m1/s1.
What are the key properties of N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide?
N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide has a molecular weight of 334.49 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42234745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).