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

C18H20N2O3S — CID 42568876

IUPACN-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
SMILESO=C(CCS[C@H]1CCc2ccccc2NC1=O)NCc1ccco1
InChIInChI=1S/C18H20N2O3S/c21-17(19-12-14-5-3-10-23-14)9-11-24-16-8-7-13-4-1-2-6-15(13)20-18(16)22/h1-6,10,16H,7-9,11-12H2,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyQNLAVMCMDTYGEW-INIZCTEOSA-N
MW344.44 g/mol
LogP2.97
Rot. Bonds6

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

N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide (PubChem CID 42568876) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
PubChem CID42568876
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
SMILESO=C(CCS[C@H]1CCc2ccccc2NC1=O)NCc1ccco1
InChIInChI=1S/C18H20N2O3S/c21-17(19-12-14-5-3-10-23-14)9-11-24-16-8-7-13-4-1-2-6-15(13)20-18(16)22/h1-6,10,16H,7-9,11-12H2,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyQNLAVMCMDTYGEW-INIZCTEOSA-N
XLogP2.97
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-3-ylmethyl)propanamide
CID 29129694
N-[4-(2-hydroxyethyl)phenyl]-3-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide
CID 42571057
N-cyclopropyl-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42581316
2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(pyridin-2-ylmethyl)acetamide
CID 42537246
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
N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42535801
2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]-N-(pyridin-3-ylmethyl)acetamide
CID 42652646
3-[2-(dimethylamino)ethylsulfanyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 134066920
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 42234722
2-(azetidin-3-yl)-N-(furan-2-ylmethyl)acetamide
CID 64616126
1-(2,3-dihydro-1H-inden-1-yl)-3-(furan-2-ylmethyl)urea
CID 47127905
N-(2-methoxyphenyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42234694

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide (CID 42568876) is N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide is O=C(CCS[C@H]1CCc2ccccc2NC1=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide?
The InChIKey is QNLAVMCMDTYGEW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(19-12-14-5-3-10-23-14)9-11-24-16-8-7-13-4-1-2-6-15(13)20-18(16)22/h1-6,10,16H,7-9,11-12H2,(H,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide?
N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide has a molecular weight of 344.44 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 42568876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).