N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide

C24H31BrN4OS — CID 43959537

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(N(CC)CC)cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C24H31BrN4OS/c1-5-27(6-2)15-16-29(24-26-21-14-11-19(25)17-22(21)31-24)23(30)18-9-12-20(13-10-18)28(7-3)8-4/h9-14,17H,5-8,15-16H2,1-4H3
InChIKeyQCBQKIZNXJBVSP-UHFFFAOYSA-N
MW503.51 g/mol
LogP5.89
Rot. Bonds10

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 43959537) has the molecular formula C24H31BrN4OS and a molecular weight of 503.51 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
PubChem CID43959537
Molecular FormulaC24H31BrN4OS
Molecular Weight503.51 g/mol
Exact Mass502.14
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCN(C(=O)c1ccc(N(CC)CC)cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C24H31BrN4OS/c1-5-27(6-2)15-16-29(24-26-21-14-11-19(25)17-22(21)31-24)23(30)18-9-12-20(13-10-18)28(7-3)8-4/h9-14,17H,5-8,15-16H2,1-4H3
InChIKeyQCBQKIZNXJBVSP-UHFFFAOYSA-N
XLogP5.89
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923398
4-(diethylamino)-N-[2-(diethylamino)ethyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41344879
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-methylsulfonylbenzamide
CID 41045415
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 41345232
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3,4-dimethoxybenzamide;hydrochloride
CID 44925557
4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 44926328
3-bromo-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345882
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7489890
3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 41345761
4-(diethylamino)-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929621
N-[2-(diethylamino)ethyl]-4-(dimethylamino)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 7525178
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]quinoxaline-2-carboxamide
CID 43962050

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide (CID 43959537) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCN(C(=O)c1ccc(N(CC)CC)cc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is QCBQKIZNXJBVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4OS/c1-5-27(6-2)15-16-29(24-26-21-14-11-19(25)17-22(21)31-24)23(30)18-9-12-20(13-10-18)28(7-3)8-4/h9-14,17H,5-8,15-16H2,1-4H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 503.51 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylamino)-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 43959537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).