N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

C20H19N3O3S — CID 9393461

IUPACN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C20H19N3O3S/c1-22(12-18-21-14-6-2-5-9-17(14)27-18)20(25)13-23-15-7-3-4-8-16(15)26-11-10-19(23)24/h2-9H,10-13H2,1H3
InChIKeyWSSBYKUWUOVNOE-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.07
Rot. Bonds4

About N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide

N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (PubChem CID 9393461) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
PubChem CID9393461
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C20H19N3O3S/c1-22(12-18-21-14-6-2-5-9-17(14)27-18)20(25)13-23-15-7-3-4-8-16(15)26-11-10-19(23)24/h2-9H,10-13H2,1H3
InChIKeyWSSBYKUWUOVNOE-UHFFFAOYSA-N
XLogP3.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 115573213
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(3-oxopiperazin-1-yl)acetamide
CID 8548794
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CID 26419188
N-(1,3-benzothiazol-2-ylmethyl)-4-(2,5-dioxoimidazolidin-1-yl)-N-methylbutanamide
CID 9393075
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
2-[4-(1-benzofuran-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1,3-benzothiazol-2-ylmethyl)-N-methylacetamide
CID 17434813
N-(1,3-benzothiazol-2-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60672956
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 41440469
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide (CID 9393461) is N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is CN(Cc1nc2ccccc2s1)C(=O)CN1C(=O)CCOc2ccccc21.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
The InChIKey is WSSBYKUWUOVNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-22(12-18-21-14-6-2-5-9-17(14)27-18)20(25)13-23-15-7-3-4-8-16(15)26-11-10-19(23)24/h2-9H,10-13H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide?
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide has a molecular weight of 381.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide is sourced from PubChem (CID 9393461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).