1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide

C20H20N4O3S2 — CID 56544449

IUPAC1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C20H20N4O3S2/c1-21-18(26)13-6-4-10-24(13)17(25)11-22-19(27)15-8-9-16(28-15)20-23-12-5-2-3-7-14(12)29-20/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,21,26)(H,22,27)
InChIKeyXXMSQAXTYBZHRE-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.49
Rot. Bonds5

About 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide

1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56544449) has the molecular formula C20H20N4O3S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56544449
Molecular FormulaC20H20N4O3S2
Molecular Weight428.54 g/mol
Exact Mass428.10
IUPAC Name1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1C(=O)CNC(=O)c1ccc(-c2nc3ccccc3s2)s1
InChIInChI=1S/C20H20N4O3S2/c1-21-18(26)13-6-4-10-24(13)17(25)11-22-19(27)15-8-9-16(28-15)20-23-12-5-2-3-7-14(12)29-20/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,21,26)(H,22,27)
InChIKeyXXMSQAXTYBZHRE-UHFFFAOYSA-N
XLogP2.49
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-(cyclopropylmethyl)thiophene-2-carboxamide
CID 33453322
5-(1,3-benzothiazol-2-yl)-N-[2-(benzylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 46461899
5-(1,3-benzothiazol-2-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)ethyl]thiophene-2-carboxamide
CID 46518495
N,5-bis(1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 5102836
methyl 4-[[2-[(2S)-2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzoate
CID 95273963
[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878353
1-[2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 119051827
azepan-1-yl-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]methanone
CID 2394761
(2S)-1-(2-acetamidoacetyl)-N-methylpyrrolidine-2-carboxamide
CID 71346691
N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
CID 56544190
1-benzyl-N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]indole-2-carboxamide
CID 56544766
5-(1,3-benzothiazol-2-yl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 55693389

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide (CID 56544449) is 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1C(=O)CNC(=O)c1ccc(-c2nc3ccccc3s2)s1.
What is the InChIKey of 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is XXMSQAXTYBZHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S2/c1-21-18(26)13-6-4-10-24(13)17(25)11-22-19(27)15-8-9-16(28-15)20-23-12-5-2-3-7-14(12)29-20/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,21,26)(H,22,27).
What are the key properties of 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide?
1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 428.54 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(1,3-benzothiazol-2-yl)thiophene-2-carbonyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56544449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).