N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide

C19H18N4O4S — CID 135926950

IUPACN-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C19H18N4O4S/c1-22(10-15-20-12-7-9-28-18(12)19(26)21-15)17(25)11-23-13-4-2-3-5-14(13)27-8-6-16(23)24/h2-5,7,9H,6,8,10-11H2,1H3,(H,20,21,26)
InChIKeyBMLUGVQVLCAENR-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.76
Rot. Bonds4

About N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide

N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 135926950) has the molecular formula C19H18N4O4S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
PubChem CID135926950
Molecular FormulaC19H18N4O4S
Molecular Weight398.44 g/mol
Exact Mass398.10
IUPAC NameN-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C19H18N4O4S/c1-22(10-15-20-12-7-9-28-18(12)19(26)21-15)17(25)11-23-13-4-2-3-5-14(13)27-8-6-16(23)24/h2-5,7,9H,6,8,10-11H2,1H3,(H,20,21,26)
InChIKeyBMLUGVQVLCAENR-UHFFFAOYSA-N
XLogP1.76
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9393461
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2-phenylsulfanylacetamide
CID 137294321
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135887606
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 137294307
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 137294363
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121
N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 137294316
2-amino-N-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethyl]acetamide
CID 135968768
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135968758
N-[3-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 137294372

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (CID 135926950) is N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The InChIKey is BMLUGVQVLCAENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4S/c1-22(10-15-20-12-7-9-28-18(12)19(26)21-15)17(25)11-23-13-4-2-3-5-14(13)27-8-6-16(23)24/h2-5,7,9H,6,8,10-11H2,1H3,(H,20,21,26).
What are the key properties of N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 398.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 135926950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).