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

C18H21ClN4O3S — CID 7208720

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCN(C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H21ClN4O3S/c1-21(2)8-3-9-22(17(26)11-23-15(24)6-7-16(23)25)18-20-13-5-4-12(19)10-14(13)27-18/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyAKCMGCMENOIAQQ-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.38
Rot. Bonds7

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

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (PubChem CID 7208720) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
PubChem CID7208720
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
SMILESCN(C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C18H21ClN4O3S/c1-21(2)8-3-9-22(17(26)11-23-15(24)6-7-16(23)25)18-20-13-5-4-12(19)10-14(13)27-18/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyAKCMGCMENOIAQQ-UHFFFAOYSA-N
XLogP2.38
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.38
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-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 16799049
2-[(6-chloro-1,3-benzothiazol-2-yl)-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]ethyl-dimethylazanium
CID 7507644
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41343489
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-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 7512171
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide;hydrochloride
CID 16808298
N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44894343
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]acetamide
CID 16823017
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
CID 44929912
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 41045269
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-ethoxyphenoxy)acetamide
CID 43964795
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(2,5-dioxopyrrolidin-1-yl)acetamide;hydrochloride
CID 44930998

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide (CID 7208720) is N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is CN(C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
The InChIKey is AKCMGCMENOIAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-21(2)8-3-9-22(17(26)11-23-15(24)6-7-16(23)25)18-20-13-5-4-12(19)10-14(13)27-18/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide has a molecular weight of 408.91 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 7208720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).