2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide

C21H27N3OS — CID 8680312

IUPAC2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H27N3OS/c1-4-21(5-2,6-3)23-19(25)15-24-13-9-10-16(14-24)20-22-17-11-7-8-12-18(17)26-20/h1,7-8,11-12,16H,5-6,9-10,13-15H2,2-3H3,(H,23,25)/t16-/m0/s1
InChIKeyMWTBRJANBKIPEF-INIZCTEOSA-N
MW369.53 g/mol
LogP3.78
Rot. Bonds6

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

2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide (PubChem CID 8680312) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
PubChem CID8680312
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide
SMILESC#CC(CC)(CC)NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C21H27N3OS/c1-4-21(5-2,6-3)23-19(25)15-24-13-9-10-16(14-24)20-22-17-11-7-8-12-18(17)26-20/h1,7-8,11-12,16H,5-6,9-10,13-15H2,2-3H3,(H,23,25)/t16-/m0/s1
InChIKeyMWTBRJANBKIPEF-INIZCTEOSA-N
XLogP3.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-(3,4-dimethylphenyl)acetamide
CID 9388719
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
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-benzylacetamide
CID 9388960
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 9389557
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9377874
N-(4-acetylphenyl)-2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9389184
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8679950
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 9389196
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528
3-[[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]amino]-N-ethylbenzamide
CID 8679962

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The IUPAC name of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide (CID 8680312) is 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide.
What is the SMILES notation for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The canonical SMILES for 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide is C#CC(CC)(CC)NC(=O)CN1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
The InChIKey is MWTBRJANBKIPEF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-4-21(5-2,6-3)23-19(25)15-24-13-9-10-16(14-24)20-22-17-11-7-8-12-18(17)26-20/h1,7-8,11-12,16H,5-6,9-10,13-15H2,2-3H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide?
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylpent-1-yn-3-yl)acetamide has a molecular weight of 369.53 g/mol, XLogP of 3.78, 6 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-(3-ethylpent-1-yn-3-yl)acetamide is sourced from PubChem (CID 8680312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).