4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide

C20H20N4O2S — CID 9033514

IUPAC4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N4O2S/c21-19(26)13-7-9-14(10-8-13)22-18(25)12-24-11-3-5-16(24)20-23-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2,(H2,21,26)(H,22,25)/t16-/m0/s1
InChIKeyWAJFQZOSLPUZTB-INIZCTEOSA-N
MW380.47 g/mol
LogP3.17
Rot. Bonds5

About 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide

4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide (PubChem CID 9033514) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
PubChem CID9033514
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H20N4O2S/c21-19(26)13-7-9-14(10-8-13)22-18(25)12-24-11-3-5-16(24)20-23-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2,(H2,21,26)(H,22,25)/t16-/m0/s1
InChIKeyWAJFQZOSLPUZTB-INIZCTEOSA-N
XLogP3.17
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9033552
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide
CID 9033786
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 4824723
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide
CID 9033379
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 9033622
methyl 3-[[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 51171318
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 9135297
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9134972
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 40939911
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 41137905
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033277

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide (CID 9033514) is 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide?
The InChIKey is WAJFQZOSLPUZTB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O2S/c21-19(26)13-7-9-14(10-8-13)22-18(25)12-24-11-3-5-16(24)20-23-15-4-1-2-6-17(15)27-20/h1-2,4,6-10,16H,3,5,11-12H2,(H2,21,26)(H,22,25)/t16-/m0/s1.
What are the key properties of 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide?
4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide has a molecular weight of 380.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide is sourced from PubChem (CID 9033514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).