(2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide

C20H21N5O3S — CID 159599062

IUPAC(2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
SMILES[C-]#[N+]C[C@@H]1CSC(=O)N1c1cn2c(n1)-c1ccc(C[C@@H](C)C(N)=O)cc1OCC2
InChIInChI=1S/C20H21N5O3S/c1-12(18(21)26)7-13-3-4-15-16(8-13)28-6-5-24-10-17(23-19(15)24)25-14(9-22-2)11-29-20(25)27/h3-4,8,10,12,14H,5-7,9,11H2,1H3,(H2,21,26)/t12-,14-/m1/s1
InChIKeyRHPLMHYUKHSWDB-TZMCWYRMSA-N
MW411.49 g/mol
LogP2.57
Rot. Bonds5

About (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide

(2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide (PubChem CID 159599062) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
PubChem CID159599062
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name(2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
SMILES[C-]#[N+]C[C@@H]1CSC(=O)N1c1cn2c(n1)-c1ccc(C[C@@H](C)C(N)=O)cc1OCC2
InChIInChI=1S/C20H21N5O3S/c1-12(18(21)26)7-13-3-4-15-16(8-13)28-6-5-24-10-17(23-19(15)24)25-14(9-22-2)11-29-20(25)27/h3-4,8,10,12,14H,5-7,9,11H2,1H3,(H2,21,26)/t12-,14-/m1/s1
InChIKeyRHPLMHYUKHSWDB-TZMCWYRMSA-N
XLogP2.57
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[2-[4-(isocyanomethyl)-2-oxopyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 158515618
(2R)-3-[2-[(2S)-2-(difluoromethyl)-4-methyl-6-oxopiperazin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159490446
(2R)-2-methyl-3-[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 58204390
(2R)-3-[2-[(4R)-4-(difluoromethyl)-2-oxo-1,3-thiazolidin-3-yl]-8-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 157326253
(2S)-2-cyclobutyl-3-[2-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 152822737
2-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 139433000
(2R)-2-methyl-3-[2-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepin-9-yl]propanamide
CID 158528317
(2R)-3-[2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-3-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide
CID 159094691
(2S)-2-[[2-[(2S)-2-(cyanomethyl)-5-(oxomethylidene)pyrrolidin-1-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 176524819
2-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]propanamide
CID 76701959
(2S)-2-[[2-[4-(difluoromethyl)-2-oxo-1,3-thiazepin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
CID 174996502
4-(fluoromethyl)-3-(9-methyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-2-yl)-1,3-oxazolidin-2-one
CID 138511072

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?
The IUPAC name of (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide (CID 159599062) is (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide.
What is the SMILES notation for (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?
The canonical SMILES for (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide is [C-]#[N+]C[C@@H]1CSC(=O)N1c1cn2c(n1)-c1ccc(C[C@@H](C)C(N)=O)cc1OCC2.
What is the InChIKey of (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?
The InChIKey is RHPLMHYUKHSWDB-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12(18(21)26)7-13-3-4-15-16(8-13)28-6-5-24-10-17(23-19(15)24)25-14(9-22-2)11-29-20(25)27/h3-4,8,10,12,14H,5-7,9,11H2,1H3,(H2,21,26)/t12-,14-/m1/s1.
What are the key properties of (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide?
(2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide has a molecular weight of 411.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[(4R)-4-(isocyanomethyl)-2-oxo-1,3-thiazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-2-methylpropanamide is sourced from PubChem (CID 159599062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).