5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide

C21H23N5O5S — CID 11539813

IUPAC5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide
SMILESCN(C)CCNC1=CC(=O)c2sc(C(=O)NN3CCC(C(=O)c4ccco4)C3)nc2C1=O
InChIInChI=1S/C21H23N5O5S/c1-25(2)8-6-22-13-10-14(27)19-16(18(13)29)23-21(32-19)20(30)24-26-7-5-12(11-26)17(28)15-4-3-9-31-15/h3-4,9-10,12,22H,5-8,11H2,1-2H3,(H,24,30)
InChIKeyJHDIYXXEQHEVKA-UHFFFAOYSA-N
MW457.51 g/mol
LogP1.00
Rot. Bonds8

About 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide

5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide (PubChem CID 11539813) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide
PubChem CID11539813
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide
SMILESCN(C)CCNC1=CC(=O)c2sc(C(=O)NN3CCC(C(=O)c4ccco4)C3)nc2C1=O
InChIInChI=1S/C21H23N5O5S/c1-25(2)8-6-22-13-10-14(27)19-16(18(13)29)23-21(32-19)20(30)24-26-7-5-12(11-26)17(28)15-4-3-9-31-15/h3-4,9-10,12,22H,5-8,11H2,1-2H3,(H,24,30)
InChIKeyJHDIYXXEQHEVKA-UHFFFAOYSA-N
XLogP1.00
TPSA124.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

5-[5-(dimethylamino)pentylamino]-2-methyl-1,3-benzothiazole-4,7-dione
CID 10193176
1-[5-(furan-2-carbonylamino)-3-methylthiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354056
[4-[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 112912995
1-(furan-2-carbonyl)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 39189511
6-[2-(dimethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazole-4,7-dione
CID 68958711
(3S)-1-(furan-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917226
N-[5-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 25476963
(3,4-dimethylcyclohexyl)-(furan-2-yl)methanone
CID 64738417
tert-butyl 4-[2-(furan-2-carbonylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 30797213
N-[2-(dimethylamino)ethyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
CID 108994620
N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]furan-2-carboxamide
CID 122353040
1-(furan-2-carbonyl)-N-[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46662231

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide (CID 11539813) is 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide is CN(C)CCNC1=CC(=O)c2sc(C(=O)NN3CCC(C(=O)c4ccco4)C3)nc2C1=O.
What is the InChIKey of 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide?
The InChIKey is JHDIYXXEQHEVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-25(2)8-6-22-13-10-14(27)19-16(18(13)29)23-21(32-19)20(30)24-26-7-5-12(11-26)17(28)15-4-3-9-31-15/h3-4,9-10,12,22H,5-8,11H2,1-2H3,(H,24,30).
What are the key properties of 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide?
5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylamino]-N-[3-(furan-2-carbonyl)pyrrolidin-1-yl]-4,7-dioxo-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 11539813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).