N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide

C22H22BrN5OS — CID 43962050

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cnc2ccccc2n1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H22BrN5OS/c1-3-27(4-2)11-12-28(22-26-18-10-9-15(23)13-20(18)30-22)21(29)19-14-24-16-7-5-6-8-17(16)25-19/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyDMAVRQJYBSWSTB-UHFFFAOYSA-N
MW484.42 g/mol
LogP4.99
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide (PubChem CID 43962050) has the molecular formula C22H22BrN5OS and a molecular weight of 484.42 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
PubChem CID43962050
Molecular FormulaC22H22BrN5OS
Molecular Weight484.42 g/mol
Exact Mass483.07
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
SMILESCCN(CC)CCN(C(=O)c1cnc2ccccc2n1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C22H22BrN5OS/c1-3-27(4-2)11-12-28(22-26-18-10-9-15(23)13-20(18)30-22)21(29)19-14-24-16-7-5-6-8-17(16)25-19/h5-10,13-14H,3-4,11-12H2,1-2H3
InChIKeyDMAVRQJYBSWSTB-UHFFFAOYSA-N
XLogP4.99
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.42
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)quinoxaline-2-carboxamide
CID 43961888
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 43962035
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)quinoxaline-2-carboxamide
CID 43962158
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride
CID 44925557
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(2-methoxyphenoxy)acetamide
CID 43960653
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 43959537
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
CID 43962649
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-phenylpropanamide
CID 41345278
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41045415
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-6-carboxamide
CID 43961766
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 43959508

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide (CID 43962050) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide is CCN(CC)CCN(C(=O)c1cnc2ccccc2n1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide?
The InChIKey is DMAVRQJYBSWSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5OS/c1-3-27(4-2)11-12-28(22-26-18-10-9-15(23)13-20(18)30-22)21(29)19-14-24-16-7-5-6-8-17(16)25-19/h5-10,13-14H,3-4,11-12H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide has a molecular weight of 484.42 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 43962050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).