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

C15H20N2O3S — CID 29131514

IUPACN-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
SMILESO=C(CS[C@@H]1CCc2ccccc2NC1=O)NCCCO
InChIInChI=1S/C15H20N2O3S/c18-9-3-8-16-14(19)10-21-13-7-6-11-4-1-2-5-12(11)17-15(13)20/h1-2,4-5,13,18H,3,6-10H2,(H,16,19)(H,17,20)/t13-/m1/s1
InChIKeyGSSYUQGCSPBQNS-CYBMUJFWSA-N
MW308.40 g/mol
LogP1.17
Rot. Bonds6

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

N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (PubChem CID 29131514) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
PubChem CID29131514
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC NameN-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
SMILESO=C(CS[C@@H]1CCc2ccccc2NC1=O)NCCCO
InChIInChI=1S/C15H20N2O3S/c18-9-3-8-16-14(19)10-21-13-7-6-11-4-1-2-5-12(11)17-15(13)20/h1-2,4-5,13,18H,3,6-10H2,(H,16,19)(H,17,20)/t13-/m1/s1
InChIKeyGSSYUQGCSPBQNS-CYBMUJFWSA-N
XLogP1.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.17
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)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide (CID 29131514) is N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is O=C(CS[C@@H]1CCc2ccccc2NC1=O)NCCCO.
What is the InChIKey of N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
The InChIKey is GSSYUQGCSPBQNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-9-3-8-16-14(19)10-21-13-7-6-11-4-1-2-5-12(11)17-15(13)20/h1-2,4-5,13,18H,3,6-10H2,(H,16,19)(H,17,20)/t13-/m1/s1.
What are the key properties of N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide?
N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide has a molecular weight of 308.40 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 29131514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).