N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide

C22H20N4O3S — CID 55335380

IUPACN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
SMILESO=C(Cn1c(=O)cnc2ccccc21)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C22H20N4O3S/c27-20-12-23-16-7-1-3-9-18(16)25(20)14-21(28)26(13-15-6-5-11-29-15)22-24-17-8-2-4-10-19(17)30-22/h1-4,7-10,12,15H,5-6,11,13-14H2
InChIKeyNIRLHWWFRJHMRS-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.22
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide

N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide (PubChem CID 55335380) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
PubChem CID55335380
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide
SMILESO=C(Cn1c(=O)cnc2ccccc21)N(CC1CCCO1)c1nc2ccccc2s1
InChIInChI=1S/C22H20N4O3S/c27-20-12-23-16-7-1-3-9-18(16)25(20)14-21(28)26(13-15-6-5-11-29-15)22-24-17-8-2-4-10-19(17)30-22/h1-4,7-10,12,15H,5-6,11,13-14H2
InChIKeyNIRLHWWFRJHMRS-UHFFFAOYSA-N
XLogP3.22
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 55439011
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-(3-oxo-1,4-benzoxazin-4-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 41319643
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
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)-2-(4-ethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 8720144
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-(2-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2522203
N-(1,3-benzothiazol-2-yl)-2-(2-chlorophenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4813469
N-(1,3-benzothiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
CID 4790683
N-(1,3-benzothiazol-2-yl)-2-(4-chloro-3-methylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 4016010

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide (CID 55335380) is N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide is O=C(Cn1c(=O)cnc2ccccc21)N(CC1CCCO1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide?
The InChIKey is NIRLHWWFRJHMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c27-20-12-23-16-7-1-3-9-18(16)25(20)14-21(28)26(13-15-6-5-11-29-15)22-24-17-8-2-4-10-19(17)30-22/h1-4,7-10,12,15H,5-6,11,13-14H2.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide has a molecular weight of 420.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-2-(2-oxoquinoxalin-1-yl)acetamide is sourced from PubChem (CID 55335380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).