N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide

C22H22N4O4S — CID 17428185

IUPACN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCCC(c2nc3ccccc3s2)C1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O4S/c27-20(25-22(28)23-15-7-8-17-18(10-15)30-13-29-17)12-26-9-3-4-14(11-26)21-24-16-5-1-2-6-19(16)31-21/h1-2,5-8,10,14H,3-4,9,11-13H2,(H2,23,25,27,28)
InChIKeyQQPKDILEHNLCDP-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.55
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide

N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide (PubChem CID 17428185) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
PubChem CID17428185
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
SMILESO=C(CN1CCCC(c2nc3ccccc3s2)C1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22N4O4S/c27-20(25-22(28)23-15-7-8-17-18(10-15)30-13-29-17)12-26-9-3-4-14(11-26)21-24-16-5-1-2-6-19(16)31-21/h1-2,5-8,10,14H,3-4,9,11-13H2,(H2,23,25,27,28)
InChIKeyQQPKDILEHNLCDP-UHFFFAOYSA-N
XLogP3.55
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9389340
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
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-yl]-N-(4-ethoxyphenyl)acetamide
CID 9389196
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]acetamide
CID 7435569
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 124787727
2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(3-chloro-4-cyanophenyl)acetamide
CID 9377990
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-(2-ethyl-6-methylphenyl)acetamide
CID 9377874
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 9389084
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8679950

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide (CID 17428185) is N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide is O=C(CN1CCCC(c2nc3ccccc3s2)C1)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide?
The InChIKey is QQPKDILEHNLCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c27-20(25-22(28)23-15-7-8-17-18(10-15)30-13-29-17)12-26-9-3-4-14(11-26)21-24-16-5-1-2-6-19(16)31-21/h1-2,5-8,10,14H,3-4,9,11-13H2,(H2,23,25,27,28).
What are the key properties of N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide?
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide has a molecular weight of 438.51 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide is sourced from PubChem (CID 17428185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).