2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide

C18H25N3OS — CID 31480507

IUPAC2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H25N3OS/c1-2-3-10-19-17(22)13-21-11-8-14(9-12-21)18-20-15-6-4-5-7-16(15)23-18/h4-7,14H,2-3,8-13H2,1H3,(H,19,22)
InChIKeyOWNHXXAMFHSXHE-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.39
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide (PubChem CID 31480507) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide
PubChem CID31480507
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H25N3OS/c1-2-3-10-19-17(22)13-21-11-8-14(9-12-21)18-20-15-6-4-5-7-16(15)23-18/h4-7,14H,2-3,8-13H2,1H3,(H,19,22)
InChIKeyOWNHXXAMFHSXHE-UHFFFAOYSA-N
XLogP3.39
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 9337536
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9337460
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 9336826
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1429633
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-ethylphenyl)acetamide
CID 9337529
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(1,4-dioxan-2-ylmethyl)acetamide
CID 3223483
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pentylacetamide
CID 8693755
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 1437008
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,6-dimethoxyphenyl)acetamide
CID 1429727
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-methylbutyl)acetamide
CID 9389521
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 3670245
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(butylcarbamoyl)acetamide
CID 9136079

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide (CID 31480507) is 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide is CCCCNC(=O)CN1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide?
The InChIKey is OWNHXXAMFHSXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-2-3-10-19-17(22)13-21-11-8-14(9-12-21)18-20-15-6-4-5-7-16(15)23-18/h4-7,14H,2-3,8-13H2,1H3,(H,19,22).
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide?
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide has a molecular weight of 331.48 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-butylacetamide is sourced from PubChem (CID 31480507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).