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

C22H25N3O4S — CID 45166101

IUPAC(4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccccc1C1CN(CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1
InChIInChI=1S/C22H25N3O4S/c1-28-19-9-5-3-7-16(19)20-13-25(12-15-6-2-4-8-18(15)29-20)11-10-23-21(26)17-14-30-22(27)24-17/h2-9,17,20H,10-14H2,1H3,(H,23,26)(H,24,27)/t17-,20?/m0/s1
InChIKeyPZQQPOANWRWWRM-DIMJTDRSSA-N
MW427.53 g/mol
LogP2.57
Rot. Bonds6

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

(4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide (PubChem CID 45166101) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is (4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide
PubChem CID45166101
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name(4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide
SMILESCOc1ccccc1C1CN(CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1
InChIInChI=1S/C22H25N3O4S/c1-28-19-9-5-3-7-16(19)20-13-25(12-15-6-2-4-8-18(15)29-20)11-10-23-21(26)17-14-30-22(27)24-17/h2-9,17,20H,10-14H2,1H3,(H,23,26)(H,24,27)/t17-,20?/m0/s1
InChIKeyPZQQPOANWRWWRM-DIMJTDRSSA-N
XLogP2.57
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.57
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)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide (CID 45166101) is (4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide is COc1ccccc1C1CN(CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1.
What is the InChIKey of (4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
The InChIKey is PZQQPOANWRWWRM-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-28-19-9-5-3-7-16(19)20-13-25(12-15-6-2-4-8-18(15)29-20)11-10-23-21(26)17-14-30-22(27)24-17/h2-9,17,20H,10-14H2,1H3,(H,23,26)(H,24,27)/t17-,20?/m0/s1.
What are the key properties of (4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide?
(4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2-oxo-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 45166101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).