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

C15H18N4O2S — CID 8709385

IUPAC2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C15H18N4O2S/c1-16-15(21)18-13(20)9-19-8-4-6-11(19)14-17-10-5-2-3-7-12(10)22-14/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,16,18,20,21)/t11-/m0/s1
InChIKeyCSDDTBHIPLERNB-NSHDSACASA-N
MW318.40 g/mol
LogP1.89
Rot. Bonds3

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

2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide (PubChem CID 8709385) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
PubChem CID8709385
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
SMILESCNC(=O)NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1
InChIInChI=1S/C15H18N4O2S/c1-16-15(21)18-13(20)9-19-8-4-6-11(19)14-17-10-5-2-3-7-12(10)22-14/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,16,18,20,21)/t11-/m0/s1
InChIKeyCSDDTBHIPLERNB-NSHDSACASA-N
XLogP1.89
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(tert-butylcarbamoyl)acetamide
CID 9135486
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(3,4-dimethylphenyl)carbamoyl]acetamide
CID 9266073
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(butylcarbamoyl)acetamide
CID 9136079
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9033481
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11932295
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 9033327
2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78790074
butyl 2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetate
CID 78823435
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide?
The IUPAC name of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide (CID 8709385) is 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide?
The canonical SMILES for 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide is CNC(=O)NC(=O)CN1CCC[C@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide?
The InChIKey is CSDDTBHIPLERNB-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-16-15(21)18-13(20)9-19-8-4-6-11(19)14-17-10-5-2-3-7-12(10)22-14/h2-3,5,7,11H,4,6,8-9H2,1H3,(H2,16,18,20,21)/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide?
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide has a molecular weight of 318.40 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 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-(methylcarbamoyl)acetamide is sourced from PubChem (CID 8709385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).