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

C19H21N3O2S — CID 29129694

IUPAC3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCS[C@@H]1CCc2ccccc2NC1=O)NCc1cccnc1
InChIInChI=1S/C19H21N3O2S/c23-18(21-13-14-4-3-10-20-12-14)9-11-25-17-8-7-15-5-1-2-6-16(15)22-19(17)24/h1-6,10,12,17H,7-9,11,13H2,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyFBFUBUFJXZDODN-QGZVFWFLSA-N
MW355.46 g/mol
LogP2.77
Rot. Bonds6

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

3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 29129694) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID29129694
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
SMILESO=C(CCS[C@@H]1CCc2ccccc2NC1=O)NCc1cccnc1
InChIInChI=1S/C19H21N3O2S/c23-18(21-13-14-4-3-10-20-12-14)9-11-25-17-8-7-15-5-1-2-6-16(15)22-19(17)24/h1-6,10,12,17H,7-9,11,13H2,(H,21,23)(H,22,24)/t17-/m1/s1
InChIKeyFBFUBUFJXZDODN-QGZVFWFLSA-N
XLogP2.77
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42652646
N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42568876
N-(3-methylbutyl)-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42234745
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 42537246
N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42571057
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 51842319
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 42534154
2-(2,5-dioxoimidazolidin-4-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 47150142
N-[(2-methoxyphenyl)methyl]-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234719
3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066920
N-[2-(4-hydroxyphenyl)ethyl]-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 29136708
(3R)-3-pyridin-3-yl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404885

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide (CID 29129694) is 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide is O=C(CCS[C@@H]1CCc2ccccc2NC1=O)NCc1cccnc1.
What is the InChIKey of 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is FBFUBUFJXZDODN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21N3O2S/c23-18(21-13-14-4-3-10-20-12-14)9-11-25-17-8-7-15-5-1-2-6-16(15)22-19(17)24/h1-6,10,12,17H,7-9,11,13H2,(H,21,23)(H,22,24)/t17-/m1/s1.
What are the key properties of 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide?
3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 355.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 29129694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).