N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

C24H26N4O3S — CID 41343533

IUPACN-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIInChI=1S/C24H26N4O3S/c1-4-16-5-10-19-20(15-16)32-24(25-19)27(14-13-26(2)3)23(31)17-6-8-18(9-7-17)28-21(29)11-12-22(28)30/h5-10,15H,4,11-14H2,1-3H3
InChIKeyXRJKTLPGJNVOGW-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.72
Rot. Bonds7

About N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide

N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41343533) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID41343533
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1
InChIInChI=1S/C24H26N4O3S/c1-4-16-5-10-19-20(15-16)32-24(25-19)27(14-13-26(2)3)23(31)17-6-8-18(9-7-17)28-21(29)11-12-22(28)30/h5-10,15H,4,11-14H2,1-3H3
InChIKeyXRJKTLPGJNVOGW-UHFFFAOYSA-N
XLogP3.72
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922869
N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41347320
methyl 4-[2-(dimethylamino)ethyl-(6-ethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7208109
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44929496
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41110161
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489892
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29137883
N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44928677
N-[2-(dimethylamino)ethyl]-4-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7507195
N-(1,3-benzothiazol-2-yl)-4-(2,5-dioxopyrrolidin-1-yl)-N-(2-phenylethyl)benzamide
CID 16548881
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724
N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-methoxybenzamide;hydrochloride
CID 44923434

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 41343533) is N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(N4C(=O)CCC4=O)cc3)sc2c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is XRJKTLPGJNVOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-4-16-5-10-19-20(15-16)32-24(25-19)27(14-13-26(2)3)23(31)17-6-8-18(9-7-17)28-21(29)11-12-22(28)30/h5-10,15H,4,11-14H2,1-3H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 450.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41343533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).