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

C25H28N4O3S — CID 41347320

IUPACN-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1ccc2nc(N(CCCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
InChIInChI=1S/C25H28N4O3S/c1-4-17-9-10-20-21(15-17)33-25(26-20)28(14-6-13-27(2)3)24(32)18-7-5-8-19(16-18)29-22(30)11-12-23(29)31/h5,7-10,15-16H,4,6,11-14H2,1-3H3
InChIKeyZUAIIPOQEPUQCT-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.11
Rot. Bonds8

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

N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 41347320) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID41347320
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC NameN-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCc1ccc2nc(N(CCCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1
InChIInChI=1S/C25H28N4O3S/c1-4-17-9-10-20-21(15-17)33-25(26-20)28(14-6-13-27(2)3)24(32)18-7-5-8-19(16-18)29-22(30)11-12-23(29)31/h5,7-10,15-16H,4,6,11-14H2,1-3H3
InChIKeyZUAIIPOQEPUQCT-UHFFFAOYSA-N
XLogP4.11
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.11
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-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 43963684
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44929912
N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41343533
N-benzyl-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 41110161
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-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44894371
4-(dimethylamino)-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 7489892
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44929496
N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 7512223
N-[2-(dimethylamino)ethyl]-4-(2,5-dioxopyrrolidin-1-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44922869
4-butoxy-N-[3-(dimethylamino)propyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 43963724

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide (CID 41347320) is N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is CCc1ccc2nc(N(CCCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2c1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is ZUAIIPOQEPUQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-4-17-9-10-20-21(15-17)33-25(26-20)28(14-6-13-27(2)3)24(32)18-7-5-8-19(16-18)29-22(30)11-12-23(29)31/h5,7-10,15-16H,4,6,11-14H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide?
N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 464.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 41347320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).