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

C21H29N3OS — CID 9389557

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H29N3OS/c1-15-7-2-3-9-17(15)22-20(25)14-24-12-6-8-16(13-24)21-23-18-10-4-5-11-19(18)26-21/h4-5,10-11,15-17H,2-3,6-9,12-14H2,1H3,(H,22,25)/t15-,16-,17+/m0/s1
InChIKeyPDTNMXAZLVHJPL-YESZJQIVSA-N
MW371.55 g/mol
LogP4.17
Rot. Bonds4

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

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 9389557) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID9389557
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H29N3OS/c1-15-7-2-3-9-17(15)22-20(25)14-24-12-6-8-16(13-24)21-23-18-10-4-5-11-19(18)26-21/h4-5,10-11,15-17H,2-3,6-9,12-14H2,1H3,(H,22,25)/t15-,16-,17+/m0/s1
InChIKeyPDTNMXAZLVHJPL-YESZJQIVSA-N
XLogP4.17
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633
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)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-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8680278
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-benzylacetamide
CID 9388960
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8679950
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3,4-dimethylphenyl)acetamide
CID 9388719
N-(4-acetylphenyl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9389184
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9389566

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 9389557) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is C[C@H]1CCCC[C@H]1NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is PDTNMXAZLVHJPL-YESZJQIVSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-15-7-2-3-9-17(15)22-20(25)14-24-12-6-8-16(13-24)21-23-18-10-4-5-11-19(18)26-21/h4-5,10-11,15-17H,2-3,6-9,12-14H2,1H3,(H,22,25)/t15-,16-,17+/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 371.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 9389557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).