N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide

C16H22N2O2S — CID 42535801

IUPACN-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
SMILESCC(C)CNC(=O)CS[C@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C16H22N2O2S/c1-11(2)9-17-15(19)10-21-14-8-7-12-5-3-4-6-13(12)18-16(14)20/h3-6,11,14H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyBEAMTBIDVOVKJL-AWEZNQCLSA-N
MW306.43 g/mol
LogP2.45
Rot. Bonds5

About N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide

N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (PubChem CID 42535801) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
PubChem CID42535801
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
SMILESCC(C)CNC(=O)CS[C@H]1CCc2ccccc2NC1=O
InChIInChI=1S/C16H22N2O2S/c1-11(2)9-17-15(19)10-21-14-8-7-12-5-3-4-6-13(12)18-16(14)20/h3-6,11,14H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t14-/m0/s1
InChIKeyBEAMTBIDVOVKJL-AWEZNQCLSA-N
XLogP2.45
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42534154
N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 29131514
N-cyclopropyl-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42581316
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
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 42234728
N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42234745
N-[(2-methoxyphenyl)methyl]-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234719
N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 29136708
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 42537246
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 42649730
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 42569123

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (CID 42535801) is N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is CC(C)CNC(=O)CS[C@H]1CCc2ccccc2NC1=O.
What is the InChIKey of N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The InChIKey is BEAMTBIDVOVKJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11(2)9-17-15(19)10-21-14-8-7-12-5-3-4-6-13(12)18-16(14)20/h3-6,11,14H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t14-/m0/s1.
What are the key properties of N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide has a molecular weight of 306.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 42535801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).