N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

C20H18N4O3S — CID 38284256

IUPACN-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
SMILESO=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCc1nc2ccccc2s1
InChIInChI=1S/C20H18N4O3S/c25-17(21-11-19-23-14-6-2-4-8-16(14)28-19)9-10-20(27)24-12-18(26)22-13-5-1-3-7-15(13)24/h1-8H,9-12H2,(H,21,25)(H,22,26)
InChIKeyCIMJGTKDRMKDIS-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.68
Rot. Bonds5

About N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (PubChem CID 38284256) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
PubChem CID38284256
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
SMILESO=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCc1nc2ccccc2s1
InChIInChI=1S/C20H18N4O3S/c25-17(21-11-19-23-14-6-2-4-8-16(14)28-19)9-10-20(27)24-12-18(26)22-13-5-1-3-7-15(13)24/h1-8H,9-12H2,(H,21,25)(H,22,26)
InChIKeyCIMJGTKDRMKDIS-UHFFFAOYSA-N
XLogP2.68
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 2707110
2-hydroxy-N-[3-oxo-3-(3-oxo-2,4-dihydroquinoxalin-1-yl)propyl]acetamide
CID 163261629
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 84909068
4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9377928
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)propyl]butanamide
CID 56520040
N-(1,3-benzothiazol-2-ylmethyl)-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18110819
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
1,3-benzothiazol-2-ylmethyl-methyl-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]azanium
CID 8803413
N-(1,3-benzothiazol-2-ylmethyl)-3-cyclohexylpropanamide
CID 43003046
N-[2-(cycloheptylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 119620738
N-[3-(1,3-benzothiazol-2-yl)propyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 56565628

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (CID 38284256) is N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is O=C(CCC(=O)N1CC(=O)Nc2ccccc21)NCc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The InChIKey is CIMJGTKDRMKDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c25-17(21-11-19-23-14-6-2-4-8-16(14)28-19)9-10-20(27)24-12-18(26)22-13-5-1-3-7-15(13)24/h1-8H,9-12H2,(H,21,25)(H,22,26).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide has a molecular weight of 394.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is sourced from PubChem (CID 38284256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).