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

C16H22N2O3S — CID 42652525

IUPACN-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide
SMILESO=C(CCSC1CCc2ccccc2NC1=O)NCCCO
InChIInChI=1S/C16H22N2O3S/c19-10-3-9-17-15(20)8-11-22-14-7-6-12-4-1-2-5-13(12)18-16(14)21/h1-2,4-5,14,19H,3,6-11H2,(H,17,20)(H,18,21)
InChIKeyLOTULFFLPFMNFL-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.56
Rot. Bonds7

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

N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide (PubChem CID 42652525) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide
PubChem CID42652525
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide
SMILESO=C(CCSC1CCc2ccccc2NC1=O)NCCCO
InChIInChI=1S/C16H22N2O3S/c19-10-3-9-17-15(20)8-11-22-14-7-6-12-4-1-2-5-13(12)18-16(14)21/h1-2,4-5,14,19H,3,6-11H2,(H,17,20)(H,18,21)
InChIKeyLOTULFFLPFMNFL-UHFFFAOYSA-N
XLogP1.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide?
The IUPAC name of N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide (CID 42652525) is N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide is O=C(CCSC1CCc2ccccc2NC1=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide?
The InChIKey is LOTULFFLPFMNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c19-10-3-9-17-15(20)8-11-22-14-7-6-12-4-1-2-5-13(12)18-16(14)21/h1-2,4-5,14,19H,3,6-11H2,(H,17,20)(H,18,21).
What are the key properties of N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide?
N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide has a molecular weight of 322.43 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-3-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 42652525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).