N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C22H21N3O4S — CID 41319643

IUPACN-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N(C[C@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C22H21N3O4S/c26-20(13-24-17-8-2-3-9-18(17)29-14-21(24)27)25(12-15-6-5-11-28-15)22-23-16-7-1-4-10-19(16)30-22/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1
InChIKeyBVEJZECSRIYAAR-OAHLLOKOSA-N
MW423.49 g/mol
LogP3.23
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 41319643) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID41319643
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N(C[C@H]1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C22H21N3O4S/c26-20(13-24-17-8-2-3-9-18(17)29-14-21(24)27)25(12-15-6-5-11-28-15)22-23-16-7-1-4-10-19(16)30-22/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1
InChIKeyBVEJZECSRIYAAR-OAHLLOKOSA-N
XLogP3.23
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55335416
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
CID 55335380
N-(1,3-benzothiazol-2-yl)-2-(2-methylphenyl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 35770350
N-(1,3-benzothiazol-2-yl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 42906762
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683
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CID 55439011
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CID 30705944
N-(1,3-benzothiazol-2-yl)-2-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-2-naphthalen-1-yl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8023198
N-(1,3-benzothiazol-2-yl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41083256
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41170046

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 41319643) is N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is O=C(CN1C(=O)COc2ccccc21)N(C[C@H]1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is BVEJZECSRIYAAR-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O4S/c26-20(13-24-17-8-2-3-9-18(17)29-14-21(24)27)25(12-15-6-5-11-28-15)22-23-16-7-1-4-10-19(16)30-22/h1-4,7-10,15H,5-6,11-14H2/t15-/m1/s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 423.49 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 41319643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).