N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride

C20H27ClN4O3S — CID 44930998

IUPACN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)CCC3=O)nc2c1C.Cl
InChIInChI=1S/C20H26N4O3S.ClH/c1-13-6-7-15-19(14(13)2)21-20(28-15)23(11-5-10-22(3)4)18(27)12-24-16(25)8-9-17(24)26;/h6-7H,5,8-12H2,1-4H3;1H
InChIKeyOHYAAHLOVGHETH-UHFFFAOYSA-N
MW438.98 g/mol
LogP2.77
Rot. Bonds7

About N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride

N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride (PubChem CID 44930998) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
PubChem CID44930998
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
SMILESCc1ccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)CCC3=O)nc2c1C.Cl
InChIInChI=1S/C20H26N4O3S.ClH/c1-13-6-7-15-19(14(13)2)21-20(28-15)23(11-5-10-22(3)4)18(27)12-24-16(25)8-9-17(24)26;/h6-7H,5,8-12H2,1-4H3;1H
InChIKeyOHYAAHLOVGHETH-UHFFFAOYSA-N
XLogP2.77
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 52.77
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-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
CID 44932473
N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16799131
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)acetamide;hydrochloride
CID 44931568
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44932188
N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16799049
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)sulfanylacetamide;hydrochloride
CID 44898659
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 7208720
2-(5-chlorothiophen-2-yl)-N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide
CID 41341198
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide
CID 29073631
N-[2-(dimethylamino)ethyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)acetamide
CID 43962502
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 43964428
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-ethyl-5-methylpyrazole-3-carboxamide;hydrochloride
CID 45284408

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride (CID 44930998) is N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride is Cc1ccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)CCC3=O)nc2c1C.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride?
The InChIKey is OHYAAHLOVGHETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S.ClH/c1-13-6-7-15-19(14(13)2)21-20(28-15)23(11-5-10-22(3)4)18(27)12-24-16(25)8-9-17(24)26;/h6-7H,5,8-12H2,1-4H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride?
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride has a molecular weight of 438.98 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride is sourced from PubChem (CID 44930998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).