2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide

C20H18N4OS — CID 9033786

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H18N4OS/c21-12-14-7-9-15(10-8-14)22-19(25)13-24-11-3-5-17(24)20-23-16-4-1-2-6-18(16)26-20/h1-2,4,6-10,17H,3,5,11,13H2,(H,22,25)/t17-/m0/s1
InChIKeyLKQDJQKCXOTQGI-KRWDZBQOSA-N
MW362.46 g/mol
LogP3.94
Rot. Bonds4

About 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide (PubChem CID 9033786) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide
PubChem CID9033786
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H18N4OS/c21-12-14-7-9-15(10-8-14)22-19(25)13-24-11-3-5-17(24)20-23-16-4-1-2-6-18(16)26-20/h1-2,4,6-10,17H,3,5,11,13H2,(H,22,25)/t17-/m0/s1
InChIKeyLKQDJQKCXOTQGI-KRWDZBQOSA-N
XLogP3.94
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzamide
CID 9033514
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
methyl 4-[[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]amino]benzoate
CID 9033552
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-nitrophenyl)acetamide
CID 9135297
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
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
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 9033284

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide (CID 9033786) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide is N#Cc1ccc(NC(=O)CN2CCC[C@H]2c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide?
The InChIKey is LKQDJQKCXOTQGI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18N4OS/c21-12-14-7-9-15(10-8-14)22-19(25)13-24-11-3-5-17(24)20-23-16-4-1-2-6-18(16)26-20/h1-2,4,6-10,17H,3,5,11,13H2,(H,22,25)/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide has a molecular weight of 362.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(4-cyanophenyl)acetamide is sourced from PubChem (CID 9033786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).