(4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide

C19H21N3O3S2 — CID 125172611

IUPAC(4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide
SMILESO=C1N[C@H](C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccsc3)C2)CS1
InChIInChI=1S/C19H21N3O3S2/c23-18(15-12-27-19(24)21-15)20-6-7-22-9-13-3-1-2-4-16(13)25-17(10-22)14-5-8-26-11-14/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,20,23)(H,21,24)/t15-,17+/m0/s1
InChIKeyYZQIKAFTPWWGKE-DOTOQJQBSA-N
MW403.53 g/mol
LogP2.62
Rot. Bonds5

About (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide

(4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 125172611) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide
PubChem CID125172611
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name(4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide
SMILESO=C1N[C@H](C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccsc3)C2)CS1
InChIInChI=1S/C19H21N3O3S2/c23-18(15-12-27-19(24)21-15)20-6-7-22-9-13-3-1-2-4-16(13)25-17(10-22)14-5-8-26-11-14/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,20,23)(H,21,24)/t15-,17+/m0/s1
InChIKeyYZQIKAFTPWWGKE-DOTOQJQBSA-N
XLogP2.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide (CID 125172611) is (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide is O=C1N[C@H](C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccsc3)C2)CS1.
What is the InChIKey of (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is YZQIKAFTPWWGKE-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c23-18(15-12-27-19(24)21-15)20-6-7-22-9-13-3-1-2-4-16(13)25-17(10-22)14-5-8-26-11-14/h1-5,8,11,15,17H,6-7,9-10,12H2,(H,20,23)(H,21,24)/t15-,17+/m0/s1.
What are the key properties of (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide?
(4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-oxo-N-[2-[(2S)-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 125172611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).