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

C20H27N3OS — CID 11932295

IUPAC2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H27N3OS/c1-14-7-2-3-8-15(14)21-19(24)13-23-12-6-10-17(23)20-22-16-9-4-5-11-18(16)25-20/h4-5,9,11,14-15,17H,2-3,6-8,10,12-13H2,1H3,(H,21,24)/t14-,15-,17+/m0/s1
InChIKeyXPXKCAPXGJANFG-YQQAZPJKSA-N
MW357.52 g/mol
LogP4.13
Rot. Bonds4

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

2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (PubChem CID 11932295) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
PubChem CID11932295
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C20H27N3OS/c1-14-7-2-3-8-15(14)21-19(24)13-23-12-6-10-17(23)20-22-16-9-4-5-11-18(16)25-20/h4-5,9,11,14-15,17H,2-3,6-8,10,12-13H2,1H3,(H,21,24)/t14-,15-,17+/m0/s1
InChIKeyXPXKCAPXGJANFG-YQQAZPJKSA-N
XLogP4.13
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 11936952
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 11936958
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 9389557
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 8709385
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
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-[(1R)-1-phenylethyl]acetamide
CID 9033490
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
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-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 51545268
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-benzylacetamide
CID 9033359

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide (CID 11932295) is 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@@H]1NC(=O)CN1CCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is XPXKCAPXGJANFG-YQQAZPJKSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-14-7-2-3-8-15(14)21-19(24)13-23-12-6-10-17(23)20-22-16-9-4-5-11-18(16)25-20/h4-5,9,11,14-15,17H,2-3,6-8,10,12-13H2,1H3,(H,21,24)/t14-,15-,17+/m0/s1.
What are the key properties of 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide?
2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 357.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 11932295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).